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Compound Detail

CHEMBL64747

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Cc1cc(Sc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64747
Phase Preclinical
Structure Type MOL
InChI Key DFCLZQSMYJCUSR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
1.96
ALogP
4
HBA
2
HBD
115.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O3S2
MW 363.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger
CHEMBL2096985
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger IC50 = 14.0 nM 7.85 Inhibition of 5-N-(ethyl isopropyl)-amiloride[EIPA]-sensitive Na+ uptake into ac... 9207943

Literature References

PubMed DOI Target Context # Activities
9207943 10.1021/jm960768n Sodium/hydrogen exchanger 1

Data from ChEMBL 36 via Core Engine