Compound Detail

CHEMBL454401

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COc1cc(O)cc(/C=C\c2ccc(OC)c(N)c2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454401
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXAWTRDACICUIL-LNKPDPKZSA-N
Parent Compound	CHEMBL1186214
Active Moiety	CHEMBL1186214

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.3

MW (Da)

3.16

ALogP

HBA

HBD

64.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MIA PaCa-2 CHEMBL614725	IC50	6.16	6.16	700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.1	6.1	800.0	1
MDA-MB-231 CHEMBL400	IC50	6.1	6.1	800.0	1
SNU-423 CHEMBL1075584	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MIA PaCa-2	IC50	=	700.0	nM	6.16	Cytotoxicity against human MIAPaCa2 cells after 48 hrs by alamar blue assay	19117761
NON-PROTEIN TARGET	IC50	=	800.0	nM	6.1	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
SNU-423	IC50	=	2000.0	nM	5.7	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
19117761	10.1016/j.bmc.2008.12.002	Unchecked	1

Data from ChEMBL 36 via Core Engine