Compound Detail

CHEMBL243638

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Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL243638
Phase	Preclinical
Structure Type	MOL
InChI Key	NTPKEXXMJVFTKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.1

MW (Da)

3.50

ALogP

HBA

HBD

34.9

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.2

Ki 1 meas. best 4.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580	IC50	6.2	6.2	630.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	6.04	6.04	910.0	1
Unchecked CHEMBL612545	IC50	5.33	5.33	4700.0	1
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925	IC50	5.27	5.27	5340.0	1
Neutrophil elastase CHEMBL248	Ki	4.97	4.97	10700.0	1
E3 ubiquitin-protein ligase XIAP CHEMBL4198	IC50	4.89	4.89	12800.0	1
Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2767	IC50	4.65	4.65	22360.0	1

Parameter	Value	Units	Species
T1/2	2.6	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	IC50	=	630.0	nM	6.2	Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidin...	30015078
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	910.0	nM	6.04	Inhibition of human TNAP expressed in COS7 cells using CDP-star as substrate pre...	30015078
Unchecked	IC50	=	4700.0	nM	5.33	Inhibition of human pancreatic chymotrypsin	17850059
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	IC50	=	5340.0	nM	5.27	Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidin...	30015078
Neutrophil elastase	Ki	=	10700.0	nM	4.97	Inhibition of human NE	17850059
E3 ubiquitin-protein ligase XIAP	IC50	=	12800.0	nM	4.89	Inhibition of human IAP expressed in COS7 cells using CDP-star as substrate prei...	30015078
Ectonucleoside triphosphate diphosphohydrolase 1	IC50	=	22360.0	nM	4.65	Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincu...	30015078

PubMed	DOI	Target Context	# Activities
30015078	10.1016/j.ejmech.2018.07.002	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	1
30015078	10.1016/j.ejmech.2018.07.002	BHK-21	1
30015078	10.1016/j.ejmech.2018.07.002	HeLa	1
30015078	10.1016/j.ejmech.2018.07.002	K562	1
30015078	10.1016/j.ejmech.2018.07.002	MCF7	1
30015078	10.1016/j.ejmech.2018.07.002	Ectonucleoside triphosphate diphosphohydrolase 8	1
30015078	10.1016/j.ejmech.2018.07.002	Nucleoside triphosphate diphosphohydrolase 3	1
30015078	10.1016/j.ejmech.2018.07.002	Ectonucleoside triphosphate diphosphohydrolase 2	1
30015078	10.1016/j.ejmech.2018.07.002	Alkaline phosphatase, tissue-nonspecific isozyme	1
30015078	10.1016/j.ejmech.2018.07.002	E3 ubiquitin-protein ligase XIAP	1
17850059	10.1021/jm070600+	Neutrophil elastase	1
30015078	10.1016/j.ejmech.2018.07.002	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	1
30015078	10.1016/j.ejmech.2018.07.002	Ectonucleoside triphosphate diphosphohydrolase 1	1
17850059	10.1021/jm070600+	Urokinase-type plasminogen activator	1
17850059	10.1021/jm070600+	Prothrombin	1
17850059	10.1021/jm070600+	Plasma kallikrein	1
17850059	10.1021/jm070600+	Cathepsin D	1
17850059	10.1021/jm070600+	Aminopeptidase N	1
17850059	10.1021/jm070600+	Unchecked	1
17850059	10.1021/jm070600+	No relevant target	1

Data from ChEMBL 36 via Core Engine