Compound Detail

CHEMBL351023

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CN(C)c1ccc(N2C(=O)c3cccc4cc5ccccc5c(c34)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL351023
Phase	Preclinical
Structure Type	MOL
InChI Key	KEJHKWGPVLQSFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

4.86

ALogP

HBA

HBD

40.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	6.73	6.24	187.0	2
Unchecked CHEMBL612545	IC50	5.3	5.3	4975.0	1
OVCAR-3 CHEMBL614213	IC50	4.79	4.79	16169.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.43	4.43	37313.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	187.0	nM	6.73	Tested against L1210 sensitive murine leukemia cells by MTT tetrazolium dye assa...	8459403
L1210	IC50	=	1791.0	nM	5.75	Tested against L1210 resistant murine leukemia cells by MTT tetrazolium dye assa...	8459403
Unchecked	IC50	=	4975.0	nM	5.3	Tested against UACC375 human melanoma cancer cells by sulforhodamine B (SRB) ass...	8459403
OVCAR-3	IC50	=	16169.0	nM	4.79	Tested against OVCAR-3 human ovarian cancer cells by sulforhodamine B (SRB) assa...	8459403
NON-PROTEIN TARGET	IC50	=	37313.0	nM	4.43	Tested for in vitro for cardiotoxicity by performing neonatal rat heart myocyte ...	8459403

PubMed	DOI	Target Context	# Activities
8459403	10.1021/jm00058a014	Unchecked	2
8459403	10.1021/jm00058a014	L1210	2
8459403	10.1021/jm00058a014	OVCAR-3	1
8459403	10.1021/jm00058a014	NON-PROTEIN TARGET	1
8459403	10.1021/jm00058a014	ADMET	1

Data from ChEMBL 36 via Core Engine