Compound Detail

CHEMBL3261710

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COc1c(OCC(=O)O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3261710
Phase	Preclinical
Structure Type	MOL
InChI Key	BFAOLNPGSUJLCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.5

MW (Da)

4.85

ALogP

HBA

HBD

126.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.54	4.54	28600.0	1
SW-620 CHEMBL612262	IC50	4.33	4.33	46550.0	1
ASPC1 CHEMBL612588	IC50	4.28	4.28	52750.0	1
NCI-H460 CHEMBL396	IC50	4.26	4.26	54550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	28600.0	nM	4.54	Cytotoxicity against mouse B16F10 cells assessed as inhibition of cell prolifera...	24717154
SW-620	IC50	=	46550.0	nM	4.33	Cytotoxicity against human SW620 cells assessed as inhibition of cell proliferat...	24717154
ASPC1	IC50	=	52750.0	nM	4.28	Cytotoxicity against human AsPC1 cells assessed as inhibition of cell proliferat...	24717154
NCI-H460	IC50	=	54550.0	nM	4.26	Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife...	24717154

PubMed	DOI	Target Context	# Activities
24717154	10.1016/j.bmcl.2014.03.047	NON-PROTEIN TARGET	1
24717154	10.1016/j.bmcl.2014.03.047	SW-620	1
24717154	10.1016/j.bmcl.2014.03.047	ASPC1	1
24717154	10.1016/j.bmcl.2014.03.047	NCI-H460	1
24717154	10.1016/j.bmcl.2014.03.047	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine