Details of the Drug

General Information of Drug (ID: DMZHB37)

Drug Name
GSK2110183
Indication
Disease Entry ICD 11 Status REF
leukaemia 2A60-2B33 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Multiple myeloma 2A83 Phase 1 [3]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 427.3
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H17Cl2FN4OS
IUPAC Name
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide
Canonical SMILES
CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)N[C@@H](CC3=CC(=CC=C3)F)CN)Cl
InChI
InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1
InChIKey
AFJRDFWMXUECEW-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
46843057
ChEBI ID
CHEBI:131168
CAS Number
1047644-62-1
DrugBank ID
DB11648
TTD ID
D02NXM
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
RAC-alpha serine/threonine-protein kinase (AKT1) TTWTSCV AKT1_HUMAN Modulator [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
(3R)-3-hydroxyacyl-CoA dehydrogenase (HSD17B8) OTX1DWEF DHB8_HUMAN Gene/Protein Processing [5]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (PLCD1) OT6WFVXZ PLCD1_HUMAN Gene/Protein Processing [5]
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR) OTRT3F3U HMDH_HUMAN Gene/Protein Processing [5]
3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 (HSD17B7) OTV7VOV3 DHB7_HUMAN Gene/Protein Processing [5]
5-hydroxytryptamine receptor 2B (HTR2B) OTM1AD9J 5HT2B_HUMAN Gene/Protein Processing [5]
5-oxoprolinase (OPLAH) OTX7S4OW OPLA_HUMAN Gene/Protein Processing [5]
A disintegrin and metalloproteinase with thrombospondin motifs 10 (ADAMTS10) OTNJ9VSU ATS10_HUMAN Gene/Protein Processing [5]
A disintegrin and metalloproteinase with thrombospondin motifs 13 (ADAMTS13) OTXKH5P9 ATS13_HUMAN Gene/Protein Processing [5]
Acetyl-CoA acetyltransferase, cytosolic (ACAT2) OTZ092ZJ THIC_HUMAN Gene/Protein Processing [5]
Acetyl-coenzyme A synthetase, cytoplasmic (ACSS2) OTB1FZJU ACSA_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease leukaemia
ICD Disease Classification 2A60-2B33
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
RAC-alpha serine/threonine-protein kinase (AKT1) DTT AKT1 4.61E-02 -0.04 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01445587) A Study of GSK2110183 in Subjects With Proteasome Inhibitor Refractory Multiple Myeloma. U.S. National Institutes of Health.
2 ClinicalTrials.gov (NCT01531894) Continuation Study of the Oral AKT Inhibitor GSK2110183. U.S. National Institutes of Health.
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7890).
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1479).
5 Novel ATP-competitive Akt inhibitor afuresertib suppresses the proliferation of malignant pleural mesothelioma cells. Cancer Med. 2017 Nov;6(11):2646-2659. doi: 10.1002/cam4.1179. Epub 2017 Sep 27.