Compound Detail

CHEMBL4645988

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4645988
Phase	Preclinical
Structure Type	MOL
InChI Key	GEEOCEZSANXNQQ-SEYXRHQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

631.6

MW (Da)

5.53

ALogP

HBA

HBD

128.1

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.8	6.8	160.0	1
A549 CHEMBL392	IC50	6.42	6.42	380.0	1
U-87 MG CHEMBL614247	IC50	6.28	6.28	520.0	1
HCT-116 CHEMBL394	IC50	6.1	6.1	800.0	1
L02 CHEMBL4296457	IC50	5.71	5.71	1940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	160.0	nM	6.8	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31830637
A549	IC50	=	380.0	nM	6.42	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31830637
U-87 MG	IC50	=	520.0	nM	6.28	Antiproliferative activity against human U87 cells assessed as reduction in cell...	31830637
HCT-116	IC50	=	800.0	nM	6.1	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31830637
L02	IC50	=	1940.0	nM	5.71	Cytotoxicity against human LO2 cells assessed as reduction in cell growth measur...	31830637

PubMed	DOI	Target Context	# Activities
31830637	10.1016/j.ejmech.2019.111949	U-87 MG	1
31830637	10.1016/j.ejmech.2019.111949	HepG2	1
31830637	10.1016/j.ejmech.2019.111949	A549	1
31830637	10.1016/j.ejmech.2019.111949	HCT-116	1
31830637	10.1016/j.ejmech.2019.111949	L02	1
31830637	10.1016/j.ejmech.2019.111949	Unchecked	1

Data from ChEMBL 36 via Core Engine