Compound Detail

CHEMBL4473422

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(Nc2ncnc3cc(-c4ccc([N+](=O)[O-])cc4)sc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4473422
Phase	Preclinical
Structure Type	MOL
InChI Key	QVNNMLOTALBFJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

5.04

ALogP

HBA

HBD

108.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.96	5.96	1100.0	1
RS4-11 CHEMBL2366159	IC50	5.89	5.89	1300.0	1
Jurkat CHEMBL397	IC50	5.7	5.7	2000.0	1
HeLa CHEMBL399	IC50	5.31	5.31	4900.0	1
HT-29 CHEMBL384	IC50	5.2	5.2	6300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30633509
RS4-11	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human RS4:11 cells after 72 hrs by MTT assay	30633509
Jurkat	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay	30633509
HeLa	IC50	=	4900.0	nM	5.31	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30633509
HT-29	IC50	=	6300.0	nM	5.2	Antiproliferative activity against human HT-29 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