Compound Detail

CHEMBL201123

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CO[C@H]1CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C[C@@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201123
Phase	Preclinical
Structure Type	MOL
InChI Key	YGWPHAWAXUILGD-SEAGZFCKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.5

MW (Da)

3.29

ALogP

HBA

HBD

78.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Col2 CHEMBL614462	IC50	5.43	5.43	3700.0	1
KB CHEMBL398	IC50	5.24	5.24	5820.0	1
LNCaP CHEMBL612518	IC50	5.24	5.24	5820.0	1
MCF7 CHEMBL387	IC50	5.22	5.22	6080.0	1
Lu1 CHEMBL613290	IC50	5.21	5.21	6160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Col2	IC50	=	3700.0	nM	5.43	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
KB	IC50	=	5820.0	nM	5.24	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
LNCaP	IC50	=	5820.0	nM	5.24	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
MCF7	IC50	=	6080.0	nM	5.22	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
Lu1	IC50	=	6160.0	nM	5.21	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