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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 222.28
  Logarithm of the Partition Coefficient (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]

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

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.