Compound Detail

CHEMBL66736

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CC(=O)N1C[C@H](CCl)c2c1cc(O)c1ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL66736
Phase	Preclinical
Structure Type	MOL
InChI Key	IFNKDBIAQKICQV-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.7

MW (Da)

3.23

ALogP

HBA

HBD

40.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UV4 CHEMBL612800	IC50	5.75	5.75	1800.0	1
EMT6 CHEMBL614294	IC50	4.92	4.92	12000.0	1
CHO-AA8 CHEMBL614555	IC50	4.85	4.85	14000.0	1
SK-OV-3 CHEMBL614925	IC50	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UV4	IC50	=	1800.0	nM	5.75	In vitro cellular toxicity against chinese hamster UV4 cell line after 4 hr of c...	12747786
EMT6	IC50	=	12000.0	nM	4.92	In vitro cellular toxicity against murine mammary carcinoma EMT6 cell line after...	12747786
CHO-AA8	IC50	=	14000.0	nM	4.85	In vitro cellular toxicity against chinese hamster AA8 cell line after 4 hr of c...	12747786
SK-OV-3	IC50	=	14000.0	nM	4.85	In vitro cellular toxicity against human ovarian carcinoma SKOV3 cell line after...	12747786

PubMed	DOI	Target Context	# Activities
12747786	10.1021/jm020526p	CHO-AA8	1
12747786	10.1021/jm020526p	UV4	1
12747786	10.1021/jm020526p	EMT6	1
12747786	10.1021/jm020526p	SK-OV-3	1

Data from ChEMBL 36 via Core Engine