Compound Detail

CHEMBL4456013

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COc1cc(CCc2ccc(Cl)cc2Cl)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4456013
Phase	Preclinical
Structure Type	MOL
InChI Key	JYKAIBASDCNSAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.2

MW (Da)

4.50

ALogP

HBA

HBD

38.7

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.53	5.53	2980.0	1
A549 CHEMBL392	IC50	5.42	5.42	3840.0	1
MKN-45 CHEMBL614354	IC50	5.35	5.35	4460.0	1
HepG2 CHEMBL395	IC50	5.17	5.17	6740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	2980.0	nM	5.53	Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT...	31047774
A549	IC50	=	3840.0	nM	5.42	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	31047774
MKN-45	IC50	=	4460.0	nM	5.35	Antiproliferative activity against human MKN45 cells incubated for 72 hrs by MTT...	31047774
HepG2	IC50	=	6740.0	nM	5.17	Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT...	31047774

PubMed	DOI	Target Context	# Activities
31047774	10.1016/j.bmc.2019.04.027	A549	1
31047774	10.1016/j.bmc.2019.04.027	HepG2	1
31047774	10.1016/j.bmc.2019.04.027	MDA-MB-231	1
31047774	10.1016/j.bmc.2019.04.027	MKN-45	1
31047774	10.1016/j.bmc.2019.04.027	HCT-116	1
31047774	10.1016/j.bmc.2019.04.027	Danio rerio	1

Data from ChEMBL 36 via Core Engine