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Compound Detail

CHEMBL62556

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

Basic Information

ChEMBL ID CHEMBL62556
Phase Preclinical
Structure Type MOL
InChI Key HQLQOJRAAKOWQN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
1.70
ALogP
4
HBA
2
HBD
115.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21N3O3S2
MW 343.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger
CHEMBL2096985
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger IC50 = 22.0 nM 7.66 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