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Compound Detail

CHEMBL5566818

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O=c1ccc2c(N3CCCC(CP(=O)(O)O)CC3)ncnc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566818
Phase Preclinical
Structure Type MOL
InChI Key GDQBOIUNEFOXMU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
1.10
ALogP
5
HBA
3
HBD
119.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N4O4P
MW 338.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 IC50 9.25 8.315 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 0.56 nM 9.25 Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as ... 38387074
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 42.2 nM 7.38 Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at... 38387074

Literature References

PubMed DOI Target Context # Activities
38387074 10.1021/acs.jmedchem.3c02288 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 2

Data from ChEMBL 36 via Core Engine