Compound Detail

CHEMBL333848

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COc1cccc(/C=C/C(=O)N2CC(CCl)c3c2cc(N)c2ccccc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL333848
Phase	Preclinical
Structure Type	MOL
InChI Key	VRBJCJNVLXEKKP-MDZDMXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.9

MW (Da)

4.81

ALogP

HBA

HBD

55.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHO-AA8 CHEMBL614555	IC50	9.43	9.43	0.4	1
UV4 CHEMBL612800	IC50	9.38	9.38	0.4	1
EMT6 CHEMBL614294	IC50	9.2	9.2	0.6	1
SK-OV-3 CHEMBL614925	IC50	9.17	9.17	0.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO-AA8	IC50	=	0.37	nM	9.43	Tested for growth inhibition against AA8 tumor cell line(chinese hamster ovary).	10464026
UV4	IC50	=	0.42	nM	9.38	The compound was tested for growth inhibition against UV4 tumor cell line(chines...	10464026
EMT6	IC50	=	0.63	nM	9.2	Tested for growth inhibition against EMT6 tumor cell line(murine mammary carcino...	10464026
SK-OV-3	IC50	=	0.68	nM	9.17	Tested for growth inhibition against SKOV3 tumor cell line(human ovarian).	10464026

PubMed	DOI	Target Context	# Activities
10464026	10.1021/jm990136b	CHO-AA8	1
10464026	10.1021/jm990136b	UV4	1
10464026	10.1021/jm990136b	EMT6	1
10464026	10.1021/jm990136b	SK-OV-3	1

Data from ChEMBL 36 via Core Engine