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) |
Batch Information for HMSL10018-101-2:
| HMS LINCS Batch ID: | 10018-101-2 |
| Provider: | N Gray / Wyeth Pharmaceuticals |
| Provider Batch ID: | |
| Salt: | 101 |
| Molecular Formula: | |
| Molecular Weight: | |
| Purity: | |
| Purification Method: | |
| Chemical Synthesis Reference: | |
| Comments: | |
| Date Publicly Available: | 2011-07-15 |
| Most Recent Update: | 2016-12-02 |
(Kd <100 nM)