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Compound Detail

CHEMBL291353

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COc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291353
Phase Preclinical
Structure Type MOL
InChI Key HXRXIIHSKYYFFG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
-0.18
ALogP
4
HBA
2
HBD
124.8
PSA (Ų)
0.59
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 C11H15N3O4S
MW 285.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger
CHEMBL2096985
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger IC50 = 16.0 nM 7.8 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