Details of the Drug

General Information of Drug (ID: DM3EV9N)

Drug Name

3-(indole-3-yl)-4-phenyl-1H-pyrrole-2,5-dione

Synonyms

CHEMBL380598; SCHEMBL3148490; HVQJGNALTWNDMX-UHFFFAOYSA-N; BDBM50375058; 2-(1H-Indole-3-yl)-3-phenylmaleimide

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)

288.3

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H12N2O2
IUPAC Name: 3-(1H-indol-3-yl)-4-phenylpyrrole-2,5-dione
Canonical SMILES: C1=CC=C(C=C1)C2=C(C(=O)NC2=O)C3=CNC4=CC=CC=C43
InChI: InChI=1S/C18H12N2O2/c21-17-15(11-6-2-1-3-7-11)16(18(22)20-17)13-10-19-14-9-5-4-8-12(13)14/h1-10,19H,(H,20,21,22)
InChIKey: HVQJGNALTWNDMX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiopoietin 1 receptor (TEK)	TT9VGXW	TIE2_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 4 (CDK4)	TT0PG8F	CDK4_HUMAN	Inhibitor	[1]
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_HUMAN	Inhibitor	[1]
ERBB2 messenger RNA (HER2 mRNA)	TTR5TV4	ERBB2_HUMAN	Inhibitor	[1]
G1/S-specific cyclin-D1 (CCND1)	TTFCJ7S	CCND1_HUMAN	Inhibitor	[1]
G1/S-specific cyclin-E1 (CCNE1)	TTCEJ4F	CCNE1_HUMAN	Inhibitor	[1]
G2/mitotic-specific cyclin B1 (CCNB1)	TT9P6OW	CCNB1_HUMAN	Inhibitor	[1]
Protein kinase C alpha (PRKCA)	TTFJ8Q1	KPCA_HUMAN	Inhibitor	[1]
Protein kinase C epsilon (PRKCE)	TTBZ7OD	KPCE_HUMAN	Inhibitor	[1]
Protein kinase C gamma (PRKCG)	TTRFOXJ	KPCG_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

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
ERBB2 messenger RNA (HER2 mRNA)	DTT	ERBB2	7.14E-04	-0.13	-0.19
Cyclin-dependent kinase 1 (CDK1)	DTT	CDK1	5.27E-108	1.97	3.12
Epidermal growth factor receptor (EGFR)	DTT	EGFR	1.65E-01	-0.04	-0.09
Cyclin-dependent kinase 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19
Cyclin-dependent kinase 4 (CDK4)	DTT	CDK4	3.30E-72	0.65	2.39

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors. J Med Chem. 2006 Feb 23;49(4):1271-81.