Compound Detail

CHEMBL595878

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COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(N)=O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL595878
Phase	Preclinical
Structure Type	MOL
InChI Key	NOMXUKYQQHVOQD-GIVGKIPPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

3.36

ALogP

HBA

HBD

72.5

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-435 CHEMBL614697	IC50	5.6	5.6	2510.0	1
HUVEC CHEMBL613979	IC50	5.34	5.34	4550.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.95	4.95	11180.0	1
PC-3 CHEMBL390	IC50	4.67	4.67	21500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-435	IC50	=	2510.0	nM	5.6	Antiproliferative activity against human MDA-MB-435 cells by Brdu incorporation ...	19762246
HUVEC	IC50	=	4550.0	nM	5.34	Antiangiogenic activity against HUVECs by Brdu incorporation assay	19762246
NON-PROTEIN TARGET	IC50	=	11180.0	nM	4.95	Antiproliferative activity against human U87MG cells by Brdu incorporation assay	19762246
PC-3	IC50	=	21500.0	nM	4.67	Antiproliferative activity against human PC3 cells by Brdu incorporation assay	19762246

PubMed	DOI	Target Context	# Activities
19762246	10.1016/j.bmc.2009.08.038	MDA-MB-435	1
19762246	10.1016/j.bmc.2009.08.038	NON-PROTEIN TARGET	1
19762246	10.1016/j.bmc.2009.08.038	HUVEC	1
19762246	10.1016/j.bmc.2009.08.038	PC-3	1

Data from ChEMBL 36 via Core Engine