Details of the Drug

General Information of Drug (ID: DMPFD6Y)

• Drug Name: Oxindole 94
• Synonyms: SB 202190; 152121-30-7; SB202190; SB-202190; FHPI; SB202190 (FHPI); UNII-PVX798P8GI; 4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole; CHEBI:79090; 4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole; PVX798P8GI; SB 202190, Immobilized; C20H14FN3O; Phenol, 4-[4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-; 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol; 4-[5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-imidazol-2-yl]phenol

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 331.3
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C20H14FN3O
  IUPAC Name: 4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenol
  Canonical SMILES: C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O
  InChI: InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
  InChIKey: QHKYPYXTTXKZST-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5169
  ChEBI ID: CHEMBL278041
  CAS Number: 152121-30-7
  TTD ID: D0VC0I
• 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
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 8 (CDK8)	TTBJR4L	CDK8_HUMAN	Inhibitor	[2]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[3]
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_HUMAN	Inhibitor	[4]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Defensin beta 4A (DEFB4A)	OTQEI15K	DFB4A_HUMAN	Gene/Protein Processing	[5]
Mitogen-activated protein kinase 11 (MAPK11)	OT0AS010	MK11_HUMAN	Gene/Protein Processing	[6]

Molecular Expression Atlas of This Drug

• The Studied Disease: Pain
• ICD Disease Classification: MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

References

• [1] 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: 4307).
• [2] Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.
• [3] A selective inhibitor of p38 MAP kinase, SB202190, induced apoptotic cell death of a lipopolysaccharide-treated macrophage-like cell line, J774.1. Biochim Biophys Acta. 2000 Oct 18;1502(2):207-23.
• [4] Inhibition of p38 MAPK decreases myocardial TNF-alpha expression and improves myocardial function and survival in endotoxemia. Cardiovasc Res. 2003 Oct 1;59(4):893-900.
• [5] Role of SIRT1 in Streptococcus pneumoniae-induced human -defensin-2 and interleukin-8 expression in A549 cell. Mol Cell Biochem. 2014 Sep;394(1-2):199-208. doi: 10.1007/s11010-014-2095-2. Epub 2014 Jun 4.
• [6] Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.