Compound Detail

CHEMBL450666

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Cc1cc(=O)n(C)c2c1C(=O)C=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL450666
Phase	Preclinical
Structure Type	MOL
InChI Key	PWQQNOLPFIDYHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

203.2

MW (Da)

0.63

ALogP

HBA

HBD

56.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.31	4.29	49220.0	2
LNCaP CHEMBL612518	IC50	4.24	4.24	58070.0	1
MCF7 CHEMBL387	IC50	4.22	4.22	60530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	49220.0	nM	4.31	Cytotoxicity against human Lu cells after 72 hrs by sulforhodamine B assay	19265439
NON-PROTEIN TARGET	IC50	=	54140.0	nM	4.27	Cytotoxicity against mouse Hepa-1c1c7 cells after 72 hrs by sulforhodamine B ass...	19265439
LNCaP	IC50	=	58070.0	nM	4.24	Cytotoxicity against human LNCAP cells after 72 hrs by sulforhodamine B assay	19265439
MCF7	IC50	=	60530.0	nM	4.22	Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay	19265439

PubMed	DOI	Target Context	# Activities
19265439	10.1021/jm801335z	NON-PROTEIN TARGET	2
19265439	10.1021/jm801335z	Aromatase	1
19265439	10.1021/jm801335z	Ribosyldihydronicotinamide dehydrogenase [quinone]	1
19265439	10.1021/jm801335z	MCF7	1
19265439	10.1021/jm801335z	LNCaP	1

Data from ChEMBL 36 via Core Engine