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Compound Detail

CHEMBL4454932

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COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N(C)C)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454932
Phase Preclinical
Structure Type MOL
InChI Key POPFQBKOBJMISL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
1.87
ALogP
7
HBA
0
HBD
84.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O4S2
MW 448.57
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 440.0 nM 6.36 Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-o... 27423478

Literature References

PubMed DOI Target Context # Activities
27423478 10.1016/j.bmcl.2016.07.009 P2X purinoceptor 3 1
27423478 10.1016/j.bmcl.2016.07.009 No relevant target 1

Data from ChEMBL 36 via Core Engine