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Compound Detail

CHEMBL425378

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C=Cc1cccc2sc(C(=O)NC(=N)N)cc12.CS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425378
Phase Preclinical
Structure Type MOL
InChI Key WHNRSOMOAGMXBO-UHFFFAOYSA-N
Parent Compound CHEMBL1185654
Active Moiety CHEMBL1185654
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
2.17
ALogP
3
HBA
3
HBD
79.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N3O4S2
MW 341.41
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 310.0 nM 6.51 Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS12... 15914000

Literature References

PubMed DOI Target Context # Activities
15914000 10.1016/j.bmcl.2005.04.046 Rattus norvegicus 4
15914000 10.1016/j.bmcl.2005.04.046 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine