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Compound Detail

CHEMBL3360884

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COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360884
Phase Preclinical
Structure Type MOL
InChI Key KOKPKDBIGIDNQJ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.71
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.61
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 C17H18N4O4S
MW 374.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.98

Activity Summary

Ki 7 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 Ki 7.53 6.538 29.6 5
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3
CHEMBL5580
 Ki 4.17 4.17 68100.0 1
Autotaxin
CHEMBL3691
 Ki 4.15 4.15 71200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 29.6 nM 7.53 Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweav... 25372276
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 29.6 nM 7.53 Inhibition of human NPP1 using p-Nph-5'-TMP as substrate 25372276
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 29.6 nM 7.53 Binding affinity to human ENPP1 assessed as inhibition constant 38432057
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 5340.0 nM 5.27 Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk p... 25372276
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 14900.0 nM 4.83 Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 Ki = 68100.0 nM 4.17 Competitive inhibition of human NPP3 using ATP as substrate 25372276
Autotaxin Ki = 71200.0 nM 4.15 Competitive inhibition of human NPP2 using lysophosphotidylcholine as substrate 25372276

Literature References

PubMed DOI Target Context # Activities
25372276 10.1021/jm501434y Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 4
25372276 10.1021/jm501434y Unchecked 2
25372276 10.1021/jm501434y Autotaxin 1
25372276 10.1021/jm501434y Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 1
30108800 10.1039/C7MD00015D 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