Details of the Drug

General Information of Drug (ID: DMUNVXR)

Drug Name

GSK-2239633

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

549.1

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H25ClN4O5S2
IUPAC Name: N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-hydroxy-2-methylpropanamide
Canonical SMILES: CC(C)(C(=O)NCC1=CC(=CC=C1)CN2C3=C(C(=CC=C3)OC)C(=N2)NS(=O)(=O)C4=CC=C(S4)Cl)O
InChI: InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)
InChIKey: YTEVTHHGQMUPHC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 4 (CCR4)	TT7HQD0	CCR4_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 4 (CCR4)	DTT	CCR4	2.33E-02	3.98E-03	0.03

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01086462) Intravenous Microdose Pharmacokinetic (PK) Study With [14C]-GSK2239633. U.S. National Institutes of Health.
2	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: 61).