Compound Detail

CHEMBL132160

Enter ChEMBL ID:

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

O=C1C(Cl)=C(Cl)C(=O)c2ncccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL132160
Phase	Preclinical
Structure Type	MOL
InChI Key	TUWOPVCIIBKUQS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

228.0

MW (Da)

2.15

ALogP

HBA

HBD

47.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.2

EC50 1 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Genome polyprotein CHEMBL2396505	IC50	6.2	6.2	630.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.89	5.89	1300.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	5.34	5.34	4600.0	1
Protein S100-A4 CHEMBL2362976	EC50	4.85	4.85	14000.0	1
HFF-1 CHEMBL4296427	IC50	4.8	4.8	15660.0	1
MCF7 CHEMBL387	IC50	4.65	4.65	22500.0	1
C32 CHEMBL1075401	IC50	4.64	4.64	22720.0	1
MDA-MB-231 CHEMBL400	IC50	4.6	4.6	24960.0	1
SNB-19 CHEMBL614164	IC50	4.58	4.58	26100.0	1
HL-60 CHEMBL383	IC50	4.5	4.5	31800.0	1
ADMET CHEMBL612558	IC50	4.48	4.48	32900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Genome polyprotein	IC50	=	630.0	nM	6.2	Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli ...	29866517
NON-PROTEIN TARGET	IC50	=	1300.0	nM	5.89	Antiinflammatory activity in human neutrophils assessed as inhibition of PMA-ind...	20363637
M-phase inducer phosphatase 2	IC50	=	4600.0	nM	5.34	Inhibitory activity against recombinant human cell division cycle 25B	11708908
Protein S100-A4	EC50	=	14000.0	nM	4.85	Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo...	-
HFF-1	IC50	=	15660.0	nM	4.8	Cytotoxicity against HFF1 after 72 hrs by WST1 assay	28006669
MCF7	IC50	=	22500.0	nM	4.65	Cytotoxicity against human MCF7 cells harboring high levels of NQO1 after 72 hrs...	28006669
C32	IC50	=	22720.0	nM	4.64	Cytotoxicity against human C32 cells harboring low levels of NQO1 after 72 hrs b...	28006669
MDA-MB-231	IC50	=	24960.0	nM	4.6	Cytotoxicity against human MDA-MB-231 cells harboring undetectable levels of NQO...	28006669
SNB-19	IC50	=	26100.0	nM	4.58	Cytotoxicity against human SNB19 cells harboring undetectable levels of NQO1 aft...	28006669
HL-60	IC50	=	31800.0	nM	4.5	Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay	20363637
ADMET	IC50	=	32900.0	nM	4.48	Antiproliferative activity against human T cells after 48 hrs by MTT assay	20363637

PubMed	DOI	Target Context	# Activities
27663546	10.1016/j.bmc.2016.09.028	Matrix protein P17	7
27663546	10.1016/j.bmc.2016.09.028	Unchecked	4
28006669	10.1016/j.ejmech.2016.12.031	Unchecked	4
27663546	10.1016/j.bmc.2016.09.028	No relevant target	3
27663546	10.1016/j.bmc.2016.09.028	Human immunodeficiency virus type 1 Gag protein	3
27663546	10.1016/j.bmc.2016.09.028	NON-PROTEIN TARGET	2
27663546	10.1016/j.bmc.2016.09.028	Human immunodeficiency virus 1	2
27663546	10.1016/j.bmc.2016.09.028	Envelope glycoprotein gp160	2
27663546	10.1016/j.bmc.2016.09.028	Structural capsid protein	2
28006669	10.1016/j.ejmech.2016.12.031	MCF7	1
31158746	10.1016/j.ejmech.2019.05.063	T47D	1
31158746	10.1016/j.ejmech.2019.05.063	MCF7	1
31158746	10.1016/j.ejmech.2019.05.063	SNB-19	1
29866517	10.1016/j.bmcl.2018.05.046	Genome polyprotein	1
28006669	10.1016/j.ejmech.2016.12.031	HFF-1	1
28006669	10.1016/j.ejmech.2016.12.031	SNB-19	1
28006669	10.1016/j.ejmech.2016.12.031	C32	1
20363637	10.1016/j.bmc.2010.03.021	NON-PROTEIN TARGET	1
20363637	10.1016/j.bmc.2010.03.021	ADMET	1
11708908	10.1021/jm0102046	Tyrosine-protein phosphatase non-receptor type 1	1

Data from ChEMBL 36 via Core Engine