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Compound Detail

CHEMBL5182519

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CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182519
Phase Preclinical
Structure Type MOL
InChI Key PUYYKYHFODSMQI-KGENOOAVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.92
ALogP
7
HBA
1
HBD
84.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O4S2
MW 493.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -2.00

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 5.07 5.07 8560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 8560.0 nM 5.07 Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reducti... 35849939

Literature References

PubMed DOI Target Context # Activities
35849939 10.1016/j.ejmech.2022.114556 P2X purinoceptor 3 1

Data from ChEMBL 36 via Core Engine