Compound Detail

CHEMBL381737

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381737
Phase	Preclinical
Structure Type	MOL
InChI Key	LMLJUECRBQYQEU-BIPLCGTOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

2.62

ALogP

HBA

HBD

86.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Col2 CHEMBL614462	IC50	5.41	5.41	3890.0	1
KB CHEMBL398	IC50	5.21	5.21	6110.0	1
LNCaP CHEMBL612518	IC50	5.21	5.21	6110.0	1
MCF7 CHEMBL387	IC50	5.19	5.19	6390.0	1
Lu1 CHEMBL613290	IC50	4.7	4.7	19940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Col2	IC50	=	3890.0	nM	5.41	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
KB	IC50	=	6110.0	nM	5.21	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
LNCaP	IC50	=	6110.0	nM	5.21	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
MCF7	IC50	=	6390.0	nM	5.19	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
Lu1	IC50	=	19940.0	nM	4.7	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055

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

Data from ChEMBL 36 via Core Engine