Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5556506

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5556506
Phase Preclinical
Structure Type MOL
InChI Key SNLWMWQNJTVWKD-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.43
ALogP
6
HBA
2
HBD
105.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N3O5P
MW 381.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.55

Activity Summary

Ki 3 meas. best 7.48
IC50 2 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 IC50 9.1 8.215 0.8 2
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 Ki 7.48 7.48 33.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 0.8 nM 9.1 Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as ... 38387074
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 33.0 nM 7.48 Inhibition of ENPP1 (unknown origin) using cGAMP as substrate assessed as inhibi... 38359537
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 33.0 nM 7.48 Binding affinity to human ENPP1 assessed as inhibition constant 38432057
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 33.0 nM 7.48 Binding affinity to ENPP1 (unknown origin) assessed as inhibition constant 38387074
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 47.3 nM 7.33 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 Stimulator of interferon genes protein 4
38387074 10.1021/acs.jmedchem.3c02288 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 3
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
38387074 10.1021/acs.jmedchem.3c02288 THP1-Dual 1
38387074 10.1021/acs.jmedchem.3c02288 Unchecked 1

Data from ChEMBL 36 via Core Engine