Compound Detail

CHEMBL3621993

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3621993
Phase	Preclinical
Structure Type	MOL
InChI Key	BWDWZTPOHBSIOC-CXUHLZMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.5

MW (Da)

5.26

ALogP

HBA

HBD

115.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.7	6.7	200.0	1
HCT-116 CHEMBL394	IC50	5.65	5.65	2220.0	1
SF-295 CHEMBL614908	IC50	5.54	5.54	2890.0	1
OVCAR-8 CHEMBL612555	IC50	5.36	5.36	4350.0	1
PBMC CHEMBL613107	IC50	5.19	5.19	6510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	200.0	nM	6.7	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	-
HCT-116	IC50	=	2220.0	nM	5.65	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	-
SF-295	IC50	=	2890.0	nM	5.54	Cytotoxicity against human SF295 cells after 72 hrs by MTT assay	-
OVCAR-8	IC50	=	4350.0	nM	5.36	Cytotoxicity against human OVCAR8 cells after 72 hrs by MTT assay	-
PBMC	IC50	=	6510.0	nM	5.19	Cytotoxicity against human PBMC cells after 72 hrs by MTT assay	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C4MD00371C	PBMC	3
-	10.1039/C4MD00371C	HCT-116	2
-	10.1039/C4MD00371C	OVCAR-8	2
-	10.1039/C4MD00371C	HL-60	1
-	10.1039/C4MD00371C	SF-295	1

Data from ChEMBL 36 via Core Engine