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

CHEMBL104961

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
COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104961
Phase Preclinical
Structure Type MOL
InChI Key FCPZETADVJQVHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
-1.11
ALogP
7
HBA
2
HBD
140.8
PSA (Ų)
0.65
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 C10H13NO7S2
MW 323.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 30.0 nM 7.52 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