Compound Detail

CHEMBL201579

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CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12CC(=O)C=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201579
Phase	Preclinical
Structure Type	MOL
InChI Key	NCOZLBGVSVAXKL-MKPVWWQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.4

MW (Da)

3.08

ALogP

HBA

HBD

60.4

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.58	4.58	26420.0	1
Col2 CHEMBL614462	IC50	4.48	4.48	33440.0	1
LNCaP CHEMBL612518	IC50	4.36	4.36	43380.0	1
KB CHEMBL398	IC50	4.33	4.33	47350.0	1
Lu1 CHEMBL613290	IC50	4.2	4.2	63580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	26420.0	nM	4.58	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
Col2	IC50	=	33440.0	nM	4.48	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
LNCaP	IC50	=	43380.0	nM	4.36	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
KB	IC50	=	47350.0	nM	4.33	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
Lu1	IC50	=	63580.0	nM	4.2	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
16420055	10.1021/jm0509492	HUVEC	1

Data from ChEMBL 36 via Core Engine