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

CHEMBL104868

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
NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104868
Phase Preclinical
Structure Type MOL
InChI Key YMPAILZZZMECHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
-0.37
ALogP
5
HBA
2
HBD
114.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12FNO5S2
MW 297.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 8.35 8.35 4.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 4.5 nM 8.35 Inhibitory activity against human carbonic anhydrase II using pH stat assay 1920359

Literature References

PubMed DOI Target Context # Activities
1920359 10.1021/jm00114a020 No relevant target 2
1920359 10.1021/jm00114a020 Oryctolagus cuniculus 2
1920359 10.1021/jm00114a020 Carbonic anhydrase 2 1
1920359 10.1021/jm00114a020 ADMET 1

Data from ChEMBL 36 via Core Engine