Details of the Drug

General Information of Drug (ID: DMWJ70Q)

Drug Name

Small molecule 34

Synonyms

3-(2-(4-pyridyl)ethyl)indole; 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE; INHIBITOR OF P38 KINASE; 3-(2-(Pyridin-4-yl)ethyl)-1H-indole; 3-[2-(pyridin-4-yl)ethyl]-1H-indole; 3-(2-Pyridin-4-yl-ethyl)-1H-indole; L12; Maybridge1_000718; Cambridge id 5373101; AC1L1E9J; Oprea1_574113; Oprea1_420786; SCHEMBL735580; CHEMBL193156; HMS543I14; ZINC94256; BDBM13346; UUEYCHLWAOBOHG-UHFFFAOYSA-N; 1w84; MolPort-001-886-488; HMS3604M06; 3-[2-(4-pyridyl)-ethyl]-indole; STL328644; CCG-45397; 3-[2-(4-Pyridyl)ethyl]-1H-indole; AKOS000545583; MCULE-4657429599

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

222.28

Topological Polar Surface Area (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H14N2
IUPAC Name: 3-(2-pyridin-4-ylethyl)-1H-indole
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CCC3=CC=NC=C3
InChI: InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2
InChIKey: UUEYCHLWAOBOHG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 27934
DrugBank ID: DB01953
TTD ID: D01CRK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
3	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.
4	Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
5	c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.