Compound Detail

CHEMBL4520163

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COc1cccc(-c2cc3ncnc(Nc4cc(OC)c(OC)c(OC)c4)c3s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4520163
Phase	Preclinical
Structure Type	MOL
InChI Key	GFEZIYFTLOBGJY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

5.14

ALogP

HBA

HBD

74.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	IC50	5.52	5.52	3000.0	1
HeLa CHEMBL399	IC50	5.5	5.5	3200.0	1
HT-29 CHEMBL384	IC50	5.48	5.48	3300.0	1
RS4-11 CHEMBL2366159	IC50	5.27	5.27	5400.0	1
A549 CHEMBL392	IC50	5.06	5.06	8800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay	30633509
HeLa	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30633509
HT-29	IC50	=	3300.0	nM	5.48	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	30633509
RS4-11	IC50	=	5400.0	nM	5.27	Antiproliferative activity against human RS4:11 cells after 72 hrs by MTT assay	30633509
A549	IC50	=	8800.0	nM	5.06	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30633509

PubMed	DOI	Target Context	# Activities
30633509	10.1021/acs.jmedchem.8b01391	RS4-11	1
30633509	10.1021/acs.jmedchem.8b01391	Jurkat	1
30633509	10.1021/acs.jmedchem.8b01391	HT-29	1
30633509	10.1021/acs.jmedchem.8b01391	HeLa	1
30633509	10.1021/acs.jmedchem.8b01391	A549	1

Data from ChEMBL 36 via Core Engine