Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL196943

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3ccccc3F)cccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196943
Phase Preclinical
Structure Type MOL
InChI Key FAGWPTZPARKUNR-UHFFFAOYSA-N
Parent Compound CHEMBL1181927
Active Moiety CHEMBL1181927
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.33
ALogP
3
HBA
3
HBD
79.0
PSA (Ų)
0.50
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 C17H16FN3O4S2
MW 409.46
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 11000.0 nM 4.96 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 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine