Details of the Drug

General Information of Drug (ID: DMJDVW4)

Drug Name
GSK2816126
Synonyms GSK 126; GSK-126
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 526.7
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H38N6O2
IUPAC Name
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-ylpyridin-3-yl)indole-4-carboxamide
Canonical SMILES
CC[C@H](C)N1C=C(C2=C(C=C(C=C21)C3=CN=C(C=C3)N4CCNCC4)C(=O)NCC5=C(C=C(NC5=O)C)C)C
InChI
InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
InChIKey
FKSFKBQGSFSOSM-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
68210102
ChEBI ID
CHEMBL3287735
CAS Number
1346574-57-9
TTD ID
D05FIJ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Enhancer of zeste homolog 2 (EZH2) TT9MZCQ EZH2_HUMAN Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Fatty acid-binding protein, adipocyte (FABP4) OT3DKFOU FABP4_HUMAN Gene/Protein Processing [3]
Hairy/enhancer-of-split related with YRPW motif protein 1 (HEY1) OTJQL0I3 HEY1_HUMAN Gene/Protein Processing [3]
Homeobox protein MSX-2 (MSX2) OT1WDKE1 MSX2_HUMAN Gene/Protein Processing [3]
Homeobox protein Nkx-3.2 (NKX3-2) OTH4NRH7 NKX32_HUMAN Gene/Protein Processing [3]
Integrin-binding sialoprotein (IBSP) OT29944Y SIAL_HUMAN Gene/Protein Processing [3]
Polycomb protein EED (EED) OTJFHCDF EED_HUMAN Gene/Protein Processing [4]
Polycomb protein SUZ12 (SUZ12) OT655XF8 SUZ12_HUMAN Gene/Protein Processing [4]
Tumor necrosis factor receptor superfamily member 11B (TNFRSF11B) OTQ4W7MT TR11B_HUMAN Gene/Protein Processing [3]
Twist-related protein 2 OTYH4BDG TWST2_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02082977) A Study to Investigate the Safety, Pharmacokinetics, Pharmacodynamics and Clinical Activity of GSK2816126 in Subjects With Relapsed/Refractory Diffuse Large B Cell and Transformed Follicular Lymphoma. U.S. National Institutes of Health.
2 National Cancer Institute Drug Dictionary (drug id 756211).
3 Epigenetic control of skeletal development by the histone methyltransferase Ezh2. J Biol Chem. 2015 Nov 13;290(46):27604-17.
4 Dual targeting of EZH2 and androgen receptor as a novel therapy for castration-resistant prostate cancer. Toxicol Appl Pharmacol. 2020 Oct 1;404:115200. doi: 10.1016/j.taap.2020.115200. Epub 2020 Aug 14.