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
1
(Kd <100 nM)
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)
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Batch Information for HMSL10018-101-5:

HMS LINCS Batch ID: 10018-101-5
Provider: MedChem Express
Provider Batch ID: 10283
Salt: 101
Molecular Formula: C30H29ClN6O3
Molecular Weight: 557.04
Purity:
Purification Method:
Chemical Synthesis Reference:
Comments:
Date Publicly Available: 2016-01-08
Most Recent Update: 2016-04-04

HMS QC Testing Events for HMSL10018-101-5:

Date HMS QC Outcome Comment Files
12/21/2015 PASS HMSL10018-101-5_LCMS.pdf