Compound Detail

CHEMBL423257

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CNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL423257
Phase	Preclinical
Structure Type	MOL
InChI Key	MJESYACBFDIDSA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

2.81

ALogP

HBA

HBD

49.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	8.0	7.845	10.0	2
OVCAR-3 CHEMBL614213	IC50	7.36	7.36	44.0	1
Unchecked CHEMBL612545	IC50	7.23	7.23	59.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.15	5.15	7060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	10.0	nM	8.0	Tested against L1210 sensitive murine leukemia cells by MTT tetrazolium dye assa...	8459403
L1210	IC50	=	20.6	nM	7.69	Tested against L1210 resistant murine leukemia cells by MTT tetrazolium dye assa...	8459403
OVCAR-3	IC50	=	44.0	nM	7.36	Tested against OVCAR-3 human ovarian cancer cells by sulforhodamine B (SRB) assa...	8459403
Unchecked	IC50	=	59.0	nM	7.23	Tested against UACC375 human melanoma cancer cells by sulforhodamine B (SRB) ass...	8459403
NON-PROTEIN TARGET	IC50	=	7060.0	nM	5.15	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