Compound Detail

CHEMBL199604

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COc1cc(OC)cc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL199604
Phase	Preclinical
Structure Type	MOL
InChI Key	CKSCNGMTUPUUIT-RSORZQJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.6

MW (Da)

4.75

ALogP

HBA

HBD

88.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Col2 CHEMBL614462	IC50	6.14	6.14	730.0	1
LNCaP CHEMBL612518	IC50	6.1	6.1	800.0	1
MCF7 CHEMBL387	IC50	6.08	6.08	840.0	1
KB CHEMBL398	IC50	6.04	6.04	920.0	1
Lu1 CHEMBL613290	IC50	5.98	5.98	1050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Col2	IC50	=	730.0	nM	6.14	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
LNCaP	IC50	=	800.0	nM	6.1	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
MCF7	IC50	=	840.0	nM	6.08	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
KB	IC50	=	920.0	nM	6.04	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
Lu1	IC50	=	1050.0	nM	5.98	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055

PubMed	DOI	Target Context	# Activities
16420055	10.1021/jm0509492	KB	1
16420055	10.1021/jm0509492	Lu1	1
16420055	10.1021/jm0509492	Col2	1
16420055	10.1021/jm0509492	LNCaP	1
16420055	10.1021/jm0509492	MCF7	1

Data from ChEMBL 36 via Core Engine