Details of the Drug

General Information of Drug (ID: DMSBUET)

Drug Name

SB220025

Synonyms

SB220025; 3erk; sb 220025; SB-220025; CHEMBL274064; 165806-53-1; CHEBI:82713; 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine; 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE; SB4; 5-(2-Amino-4-pyrimidinyl)-4-(4-fluorophenyl)-1-(4-piperidinlyl)imidazole; 4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-amine; SB-220025-A; 1-(4-piperidinyl)-4-(4-fluorophenyl)-5-(2-(amino)-4-pyrimidinyl)imidazole

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Terminated	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

338.4

Topological Polar Surface Area (xlogp)

1.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H19FN6
IUPAC Name: 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
Canonical SMILES: C1CNCCC1N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5164
ChEBI ID: CHEBI:82713
CAS Number: 165806-53-1
DrugBank ID: DB04338
TTD ID: D09ICC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Extracellular signal-regulated kinase 2 (ERK2)	TT4TQBX	MK01_HUMAN	Inhibitor	[3]
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Arthritis

ICD Disease Classification

FA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Stress-activated protein kinase 2a (p38 alpha)	DTT	MAPK14	7.98E-04	1.33	2.48
Extracellular signal-regulated kinase 2 (ERK2)	DTT	MAPK1	6.78E-05	1.12	2.73

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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: 6038).
2	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010505)
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	DOI: 10.1158/1538-7445.AM2015-4693
5	Clinical pipeline report, company report or official report of HaiHe Biopharma.
6	Clinical pipeline report, company report or official report of Astex Pharmaceuticals.
7	WO patent application no. 2013,1850,32, Nanotherapeutics for drug targeting.
8	ERK Mutations Confer Resistance to Mitogen-Activated Protein Kinase Pathway Inhibitors
9	National Cancer Institute Drug Dictionary (drug name JSI1187).
10	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
11	Selective glycogen synthase kinase 3 inhibitors potentiate insulin activation of glucose transport and utilization in vitro and in vivo. Diabetes. 2003 Mar;52(3):588-95.
12	Corchorusin-D directed apoptosis of K562 cells occurs through activation of mitochondrial and death receptor pathways and suppression of AKT/PKB pathway. Cell Physiol Biochem. 2012;30(4):915-26.
13	Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.
14	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
15	Efficacy, pharmacodynamics, and safety of VX-702, a novel p38 MAPK inhibitor, in rheumatoid arthritis: results of two randomized, double-blind, placebo-controlled clinical studies. Arthritis Rheum. 2009 May;60(5):1232-41.
16	Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
17	c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.