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Compound Detail

CHEMBL4291645

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Cc1n[nH]c(C)c1Oc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291645
Phase Preclinical
Structure Type MOL
InChI Key NUBRACGAHUQQPB-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.97
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N2O
MW 238.29
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.93

Activity Summary

IC50 5 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3
CHEMBL5580
 IC50 5.9 5.9 1260.0 1
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 IC50 5.09 5.09 8040.0 1
Ectonucleoside triphosphate diphosphohydrolase 1
CHEMBL2767
 IC50 5.04 5.04 9020.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.95 4.95 11120.0 1
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 4.66 4.66 21900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 IC50 = 1260.0 nM 5.9 Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidin... 30015078
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 8040.0 nM 5.09 Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidin... 30015078
Ectonucleoside triphosphate diphosphohydrolase 1 IC50 = 9020.0 nM 5.04 Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincu... 30015078
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 11120.0 nM 4.95 Inhibition of human TNAP expressed in COS7 cells using CDP-star as substrate pre... 30015078
E3 ubiquitin-protein ligase XIAP IC50 = 21900.0 nM 4.66 Inhibition of human IAP expressed in COS7 cells using CDP-star as substrate prei... 30015078

Literature References

PubMed DOI Target Context # Activities
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 1 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