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Compound Detail

CHEMBL197519

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CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(C(F)(F)F)cccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197519
Phase Preclinical
Structure Type MOL
InChI Key MTOWXMFPENDPMK-UHFFFAOYSA-N
Parent Compound CHEMBL1181934
Active Moiety CHEMBL1181934
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.54
ALogP
3
HBA
3
HBD
79.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12F3N3O4S2
MW 383.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 400.0 nM 6.4 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