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Compound Detail

CHEMBL4287085

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Cc1nn(C(=O)c2ccc(N)cc2)c(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287085
Phase Preclinical
Structure Type MOL
InChI Key WKYIUYNBWTZHOU-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

249.7
MW (Da)
2.42
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12ClN3O
MW 249.70
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.53

Activity Summary

IC50 5 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3
CHEMBL5580
 IC50 5.91 5.91 1220.0 1
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 IC50 5.36 5.36 4350.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 5.11 5.11 7860.0 1
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 4.56 4.56 27300.0 1
Ectonucleoside triphosphate diphosphohydrolase 1
CHEMBL2767
 IC50 4.32 4.32 48220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 IC50 = 1220.0 nM 5.91 Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidin... 30015078
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 4350.0 nM 5.36 Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidin... 30015078
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 7860.0 nM 5.11 Inhibition of human TNAP expressed in COS7 cells using CDP-star as substrate pre... 30015078
E3 ubiquitin-protein ligase XIAP IC50 = 27300.0 nM 4.56 Inhibition of human IAP expressed in COS7 cells using CDP-star as substrate prei... 30015078
Ectonucleoside triphosphate diphosphohydrolase 1 IC50 = 48220.0 nM 4.32 Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincu... 30015078

Literature References

PubMed DOI Target Context # Activities
30015078 10.1016/j.ejmech.2018.07.002 Ectonucleoside triphosphate diphosphohydrolase 1 1
30015078 10.1016/j.ejmech.2018.07.002 Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 1
30015078 10.1016/j.ejmech.2018.07.002 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
30015078 10.1016/j.ejmech.2018.07.002 E3 ubiquitin-protein ligase XIAP 1
30015078 10.1016/j.ejmech.2018.07.002 Alkaline phosphatase, tissue-nonspecific isozyme 1
30015078 10.1016/j.ejmech.2018.07.002 Ectonucleoside triphosphate diphosphohydrolase 2 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 8 1
30015078 10.1016/j.ejmech.2018.07.002 MCF7 1
30015078 10.1016/j.ejmech.2018.07.002 K562 1
30015078 10.1016/j.ejmech.2018.07.002 HeLa 1
30015078 10.1016/j.ejmech.2018.07.002 BHK-21 1

Data from ChEMBL 36 via Core Engine