Compound Detail

CHEMBL524493

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COc1cc(/C=C\c2ccc3c(ccn3C)c2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL524493
Phase	Preclinical
Structure Type	MOL
InChI Key	NFMOFRZUFAIFPL-PLNGDYQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.4

MW (Da)

4.37

ALogP

HBA

HBD

23.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SNU-423 CHEMBL1075584	IC50	7.52	7.52	30.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.4	7.4	40.0	1
MDA-MB-231 CHEMBL400	IC50	7.1	7.1	80.0	1
MIA PaCa-2 CHEMBL614725	IC50	7.1	7.1	80.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SNU-423	IC50	=	30.0	nM	7.52	Cytotoxicity against human SNU423 cells after 48 hrs by alamar blue assay	19117761
NON-PROTEIN TARGET	IC50	=	40.0	nM	7.4	Cytotoxicity against human UCI101 cells after 48 hrs by alamar blue assay	19117761
MDA-MB-231	IC50	=	80.0	nM	7.1	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by alamar blue assay	19117761
MIA PaCa-2	IC50	=	80.0	nM	7.1	Cytotoxicity against human MIAPaCa2 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
19117761	10.1016/j.bmc.2008.12.002	No relevant target	1

Data from ChEMBL 36 via Core Engine