Compound Detail

CHEMBL521616

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COc1cc(/C=C\c2ccc3[nH]cnc3c2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521616
Phase	Preclinical
Structure Type	MOL
InChI Key	JFMCZWIZWKPPBX-ARJAWSKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.3

MW (Da)

3.75

ALogP

HBA

HBD

47.1

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.58	6.58	260.0	1
MDA-MB-231 CHEMBL400	IC50	6.1	6.1	800.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.1	6.1	800.0	1
SNU-423 CHEMBL1075584	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	260.0	nM	6.58	Cytotoxicity against human UCI101 cells after 48 hrs by alamar blue assay	19117761
MDA-MB-231	IC50	=	800.0	nM	6.1	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by alamar blue assay	19117761
MIA PaCa-2	IC50	=	800.0	nM	6.1	Cytotoxicity against human MIAPaCa2 cells after 48 hrs by alamar blue assay	19117761
SNU-423	IC50	=	1000.0	nM	6.0	Cytotoxicity against human SNU423 cells after 48 hrs by alamar blue assay	19117761

PubMed	DOI	Target Context	# Activities
19117761	10.1016/j.bmc.2008.12.002	NON-PROTEIN TARGET	1
19117761	10.1016/j.bmc.2008.12.002	SNU-423	1
19117761	10.1016/j.bmc.2008.12.002	MDA-MB-231	1
19117761	10.1016/j.bmc.2008.12.002	MIA PaCa-2	1

Data from ChEMBL 36 via Core Engine