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Compound Detail

CHEMBL1783609

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COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783609
Phase Preclinical
Structure Type MOL
InChI Key BFPJKUMKCZVVRO-UHFFFAOYSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
1.05
ALogP
7
HBA
2
HBD
119.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N5O4S
MW 395.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.09

Activity Summary

Ki 8 meas. best 7.96
IC50 2 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 Ki 7.96 6.7825 11.0 8
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 IC50 7.78 7.745 16.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 11.0 nM 7.96 Inhibition of ENPP1 (unknown origin) using cGAMP as substrate assessed as inhibi... 38359537
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 16.7 nM 7.78 Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as ... 38387074
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 IC50 = 19.3 nM 7.71 Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at... 38387074
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 59.0 nM 7.23 Non-competitive inhibition of human NPP1 expressed in African green monkey COS7 ... 27265686
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 59.3 nM 7.23 Noncompetitive-inhibition of recombinant human NPP1 expressed in COS7 cell membr... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 64.2 nM 7.19 Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 215.0 nM 6.67 Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 420.0 nM 6.38 Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 1600.0 nM 5.8 Inhibition of ENPP1 (unknown origin) using cGAMP as substrate assessed as inhibi... 38359537
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 1600.0 nM 5.8 Binding affinity to ENPP1 (unknown origin) assessed as inhibition constant 38387074

Literature References

PubMed DOI Target Context # Activities
30108800 10.1039/C7MD00015D Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 4
38359537 10.1016/j.ejmech.2024.116211 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 3
38387074 10.1021/acs.jmedchem.3c02288 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 3
19435660 10.1016/j.bmcl.2009.04.006 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
19435660 10.1016/j.bmcl.2009.04.006 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19435660 10.1016/j.bmcl.2009.04.006 Unchecked 1
27265686 10.1016/j.bmc.2016.05.046 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
29427906 10.1016/j.ejmech.2018.01.094 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1

Data from ChEMBL 36 via Core Engine