Neratinib - Small Molecule (ID:10018-101)
| HMS LINCS ID: |
10018-101
|
| Name: | Neratinib |
| Alternative Names: | HKI-272 |
| LINCS ID: | LSM-42778 |
| PubChem CID: | 53398697 |
| ChEBI ID: | |
| ChEMBL ID: | 180022 |
| Molecular Mass: | 556.20 |
| InChi: | InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38) |
| InChi Key: | JWNPDZNEKVCWMY-UHFFFAOYSA-N |
| SMILES: | CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C |
| Relevant Citations: | |
| Comments: | |
| Date Publicly Available: | |
| Most Recent Update: | 2018-03-30 |
Target Affinity:
(see Study 20000)| Target Affinity Spectrum Value | HUGO Gene Name |
|---|---|
BLK, EGFR, EIF2AK4, ERBB2, ERBB3, ERBB4, MAP2K1, MAP2K2, MAP2K5, MAP3K19, MAP3K4, MAP4K1, MAP4K3, MAP4K5, MINK1, PAK2, SLK, STK10, STK24, STK25, STK26, STK3 | |
2 (equivalent to 100 nM ≤ Kd < 1µM) | AXL, BTK, CHEK2, CSF1R, CSK, CSNK1E, FER, FES, GAK, HCK, LCK, LYN, MAP2K7, MAP3K12, MAP3K13, MAP3K2, MAP3K3, MAP4K2, MAP4K4, MERTK, NEK2, NUAK2, PAK1, PRKD1, SIK1, SIK1B, STK17A, STK33, STK4, TIE1, TNIK, TNK2, TPTEP2-CSNK1E, YES1 |
3 (equivalent to 1µM ≤ Kd < 10 µM) | ABL1, BUB1B-PAK6, CAMK1D, CDK16, CDK7, CHEK1, CSNK1G2, CSNK1G3, DSTYK, EPHB6, FGR, FLT3, FYN, HIPK4, INSR, INSRR, IRAK1, JAK3, MAP3K10, MAP3K11, MAP3K20, MAP3K9, MAPK10, MAPK8, MAST1, MELK, MET, MST1R, NEK3, NUAK1, PAK6, PRKD2, PRKD3, PTK2, PTK2B, RPS6KA1, RPS6KA2, SIK2, SRC, STK17B, STK32B, STK35, STK36, SYK, TAOK3, TEK, TXK, WEE1, WEE2 |
10 (confirmed non-binding) |
Datasets:
| HMS Dataset ID | Dataset Title | HMS Dataset Type |
|---|---|---|
| 20000 | Target Affinity Spectrum (TAS) vectors for compounds in the HMS LINCS small molecule library. | Analysis |
| 20053 | HKI-272 KINOMEscan | KINOMEscan |
| 20237 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 1 of 15: Cell count and relative growth within biological replicate 1. | Microscopy/Imaging |
| 20238 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 2 of 15: Cell count and relative growth within biological replicate 2. | Microscopy/Imaging |
| 20239 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 3 of 15: Cell count and relative growth within biological replicate 3. | Microscopy/Imaging |
| 20240 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 4 of 15: Mean cell count and mean growth rate across biological replicate 1. | Microscopy/Imaging |
| 20241 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 5 of 15: Mean cell count and mean growth rate across biological replicate 2. | Microscopy/Imaging |
| 20242 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 6 of 15: Mean cell count and mean growth rate across biological replicate 3. | Microscopy/Imaging |
| 20243 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 7 of 15: Mean cell count and mean growth rate across all replicates. | Microscopy/Imaging |
| 20245 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 8 of 15: Cell count and normalized growth rate inhibition values within biological replicate 1. | Microscopy/Imaging |
| 20246 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 9 of 15: Cell count and normalized growth rate inhibition values within biological replicate 2. | Microscopy/Imaging |
| 20247 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 10 of 15: Cell count and normalized growth rate inhibition values within biological replicate 3. | Microscopy/Imaging |
| 20248 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 11 of 15: Mean cell count and mean normalized growth rate inhibition values across biological replicate 1. | Microscopy/Imaging |
| 20249 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 12 of 15: Mean cell count and mean normalized growth rate inhibition values across biological replicate 2. | Microscopy/Imaging |
| 20250 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 13 of 15: Mean cell count and mean normalized growth rate inhibition values across biological replicate 3. | Microscopy/Imaging |
| 20251 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 14 of 15: Mean cell count and mean normalized growth rate inhibition values across all replicates. | Microscopy/Imaging |
| 20252 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (single drug treatments). Dataset 15 of 15: Calculated dose-response metrics. | Analysis |
| 20259 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (drug combination treatments). Dataset 1 of 2: Cell count and normalized growth rate inhibition values. | Microscopy/Imaging |
| 20260 | LINCS Pilot Phase Joint Project: Sensitivity measures of six breast cancer cell lines to a library of small molecule kinase inhibitors (drug combination treatments). Dataset 2 of 2: Mean cell count and mean normalized growth rate inhibition values across technical replicates. | Microscopy/Imaging |
| 20278 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 1 of 9: Cell count and normalized growth rate inhibition values for biological replicate 1 | Microscopy/Imaging |
| 20279 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 2 of 9: Cell count and normalized growth rate inhibition values for biological replicate 2 | Microscopy/Imaging |
| 20280 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 3 of 9: Cell count and normalized growth rate inhibition values for biological replicate 3 | Microscopy/Imaging |
| 20281 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 4 of 9: Mean cell count and mean normalized growth rate inhibition values for biological replicate 1 | Microscopy/Imaging |
| 20282 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 5 of 9: Mean cell count and mean normalized growth rate inhibition values for biological replicate 2 | Microscopy/Imaging |
| 20283 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 6 of 9: Mean cell count and mean normalized growth rate inhibition values for biological replicate 3 | Microscopy/Imaging |
| 20284 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 7 of 9: Calculated dose-response metrics for biological replicate 1 | Analysis |
| 20285 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 8 of 9: Calculated dose-response metrics for biological replicate 2 | Analysis |
| 20286 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 9 of 9: Calculated dose-response metrics for biological replicate 3 | Analysis |
| 20303 | LINCS MCF 10A Common Project: Highly-multiplexed imaging by Cyclic Immunofluorescence (CycIF) of protein levels and protein phosphorylation states in the MCF 10A breast cell line treated with 8 small molecule perturbagens. Dataset 1 of 6: Cytosolic fluorescent intensity measurements at 24 hr. | Microscopy/Imaging |
| 20304 | LINCS MCF 10A Common Project: Highly-multiplexed imaging by Cyclic Immunofluorescence (CycIF) of protein levels and protein phosphorylation states in the MCF 10A breast cell line treated with 8 small molecule perturbagens. Dataset 2 of 6: Nuclear fluorescent intensity measurements at 24 hr. | Microscopy/Imaging |
| 20305 | LINCS MCF 10A Common Project: Highly-multiplexed imaging by Cyclic Immunofluorescence (CycIF) of protein levels and protein phosphorylation states in the MCF 10A breast cell line treated with 8 small molecule perturbagens. Dataset 3 of 6: Cytosolic fluorescent intensity measurements at 48 hr. | Microscopy/Imaging |
| 20306 | LINCS MCF 10A Common Project: Highly-multiplexed imaging by Cyclic Immunofluorescence (CycIF) of protein levels and protein phosphorylation states in the MCF 10A breast cell line treated with 8 small molecule perturbagens. Dataset 4 of 6: Nuclear fluorescent intensity measurements at 48 hr. | Microscopy/Imaging |
| 20307 | LINCS MCF 10A Common Project: Highly-multiplexed imaging by Cyclic Immunofluorescence (CycIF) of protein levels and protein phosphorylation states in the MCF 10A breast cell line treated with 8 small molecule perturbagens. Dataset 5 of 6: Cytosolic fluorescent intensity measurements at 72 hr. | Microscopy/Imaging |
| 20308 | LINCS MCF 10A Common Project: Highly-multiplexed imaging by Cyclic Immunofluorescence (CycIF) of protein levels and protein phosphorylation states in the MCF 10A breast cell line treated with 8 small molecule perturbagens. Dataset 6 of 6: Nuclear fluorescent intensity measurements at 72 hr. | Microscopy/Imaging |
| 20309 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 1 of 15: End-point cell counts and normalized growth rate inhibition values for all technical replicates of biological replicate 1. | Microscopy/Imaging |
| 20310 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 2 of 15: End-point cell counts and normalized growth rate inhibition values for all technical replicates of biological replicate 2. | Microscopy/Imaging |
| 20311 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 3 of 15: End-point cell counts and normalized growth rate inhibition values for all technical replicates of biological replicate 3. | Microscopy/Imaging |
| 20312 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 4 of 15: End-point mean cell counts and mean normalized growth rate inhibition values for biological replicate 1. | Microscopy/Imaging |
| 20313 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 5 of 15: End-point mean cell counts and mean normalized growth rate inhibition values for biological replicate 2. | Microscopy/Imaging |
| 20314 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 6 of 15: End-point mean cell counts and mean normalized growth rate inhibition values for biological replicate 3. | Microscopy/Imaging |
| 20315 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 7 of 15: End-point dose-response metrics for biological replicate 1. | Analysis |
| 20316 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 8 of 15: End-point dose-response metrics for biological replicate 2. | Analysis |
| 20317 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 9 of 15: End-point dose-response metrics for biological replicate 3. | Analysis |
| 20318 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 10 of 15: Time-dependent mean normalized growth rate inhibition values for biological replicate 1. | Microscopy/Imaging |
| 20319 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 11 of 15: Time-dependent mean normalized growth rate inhibition values for biological replicate 2. | Microscopy/Imaging |
| 20320 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 12 of 15: Time-dependent mean normalized growth rate inhibition values for biological replicate 3. | Microscopy/Imaging |
| 20321 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 13 of 15: Time-dependent dose-response metrics for biological replicate 1. | Analysis |
| 20322 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 14 of 15: Time-dependent dose-response metrics for biological replicate 2. | Analysis |
| 20323 | LINCS MCF 10A Common Project: Rolling-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Dataset 15 of 15: Time-dependent dose-response metrics for biological replicate 3. | Analysis |
| 20343 | Breast Cancer Profiling Project, Drug Sensitivity phase I: Fixed-cell GR measures of 35 breast cell lines to 34 small molecule perturbagens from library plate I. Dataset 1 of 2: Normalized growth rate inhibition values | Microscopy/Imaging |
| 20344 | Breast Cancer Profiling Project, Drug Sensitivity phase I: Fixed-cell GR measures of 35 breast cell lines to 34 small molecule perturbagens from library plate I. Dataset 2 of 2: Calculated dose response metrics | Analysis |
| 20358 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Repeat performed by Scientist A in 2019 to assess reproducibility. Dataset 1 of 2: Normalized growth rate inhibition values. | Microscopy/Imaging |
| 20359 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Repeat performed by Scientist B in 2019 to assess reproducibility. Dataset 1 of 2: Normalized growth rate inhibition values. | Microscopy/Imaging |
| 20360 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Repeat performed by Scientist C to assess reproducibility. Dataset 1 of 2: Normalized growth rate inhibition values. | Microscopy/Imaging |
| 20361 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Repeat performed by Scientist A in 2019 to assess reproducibility. Dataset 2 of 2: Calculated dose response metrics. | Analysis |
| 20362 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Repeat performed by Scientist B in 2019 to assess reproducibility. Dataset 2 of 2: Calculated dose response metrics. | Analysis |
| 20363 | LINCS MCF 10A Common Project: Fixed-time-point sensitivity measures of the MCF 10A breast cell line to 8 small molecule perturbagens. Repeat performed by Scientist C in 2019 to assess reproducibility. Dataset 2 of 2: Calculated dose response metrics. | Analysis |
KINOMEscan Image
Batch Information:
| HMS LINCS Batch ID | Provider | Provider Batch ID |
|---|---|---|
| 10018-101-1 | Haoyuan chemexpress | HM-016_11-20100622 |
| 10018-101-2 | N Gray / Wyeth Pharmaceuticals | |
| 10018-101-4 | MedChem Express | 4928 |
| 10018-101-5 | MedChem Express | 10283 |
(Kd <100 nM)