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Compound Detail

CHEMBL4277262

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Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277262
Phase Preclinical
Structure Type MOL
InChI Key NVPIJHRHNNQNDN-NKWVEPMBSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.2
MW (Da)
-1.08
ALogP
12
HBA
4
HBD
226.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13N5O10P2
MW 425.19
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.59

Activity Summary

Ki 8 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3
CHEMBL5580
 Ki 6.02 6.02 950.0 1
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 Ki 5.47 5.3057 3420.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 Ki = 950.0 nM 6.02 Inhibition of recombinant human NPP3 expressed in HEK293 cells using p-Nph-5'-TM... 34355184
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 3420.0 nM 5.47 Noncompetitive-inhibition of recombinant human NPP1 expressed in HEK293 cell mem... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5030.0 nM 5.3 Noncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5090.0 nM 5.29 Noncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5140.0 nM 5.29 Noncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5140.0 nM 5.29 Inhibition of recombinant human ENPP1 using ATP as substrate assessed as inhibit... 38359537
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5620.0 nM 5.25 Noncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5620.0 nM 5.25 Binding affinity to ENPP1 (unknown origin) assessed as inhibition constant 38432057

Literature References

PubMed DOI Target Context # Activities
30108800 10.1039/C7MD00015D Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 5
34355184 10.1039/D1MD00117E Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 1
38359537 10.1016/j.ejmech.2024.116211 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
38432057 10.1016/j.ejmech.2024.116286 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1

Data from ChEMBL 36 via Core Engine