Compound Detail

CHEMBL4571022

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COc1ccccc1CCc1cc(OC)c(O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4571022
Phase	Preclinical
Structure Type	MOL
InChI Key	OUSIOLNGTWQCPN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.3

MW (Da)

3.20

ALogP

HBA

HBD

47.9

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.76	5.76	1740.0	1
HepG2 CHEMBL395	IC50	5.61	5.61	2480.0	1
MKN-45 CHEMBL614354	IC50	5.61	5.61	2480.0	1
HCT-116 CHEMBL394	IC50	4.84	4.84	14530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1740.0	nM	5.76	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	31047774
HepG2	IC50	=	2480.0	nM	5.61	Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT...	31047774
MKN-45	IC50	=	2480.0	nM	5.61	Antiproliferative activity against human MKN45 cells incubated for 72 hrs by MTT...	31047774
HCT-116	IC50	=	14530.0	nM	4.84	Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT...	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