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Compound Detail

CHEMBL4285222

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

Basic Information

ChEMBL ID CHEMBL4285222
Phase Preclinical
Structure Type MOL
InChI Key ZOSTZYMLOPBGQI-NKWVEPMBSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

505.2
MW (Da)
-0.97
ALogP
14
HBA
5
HBD
272.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N5O13P3
MW 505.17
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.65

Activity Summary

Ki 7 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 Ki 5.39 5.2467 4090.0 6
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL4295913
 Ki 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 4090.0 nM 5.39 Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5000.0 nM 5.3 Inhibition of recombinant human ENPP1 using ATP as substrate assessed as inhibit... 38359537
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5080.0 nM 5.29 Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 6820.0 nM 5.17 Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 6820.0 nM 5.17 Binding affinity to ENPP1 (unknown origin) assessed as inhibition constant 38432057
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 6960.0 nM 5.16 Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 9800.0 nM 5.01 Competitive-inhibition of Wistar rat NPP1 using p-Nph-5'-TMP as substrate measur... 30108800

Literature References

PubMed DOI Target Context # Activities
30108800 10.1039/C7MD00015D Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 5
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