Compound Detail
CHEMBL177425
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CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
Basic Information
| ChEMBL ID | CHEMBL177425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQKDYKBJRUWPQU-JAKMQLQISA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
-2.31
ALogP
9
HBA
2
HBD
152.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.7
Kd 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Kd | 4.9 | 4.9 | 12500.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.7 | 4.65 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Kd | = | 12500.0 | nM | 4.9 | Binding affinity to human CA2 by ThermoFluor assay | 16759092 |
| Carbonic anhydrase 2 | Ki | = | 20000.0 | nM | 4.7 | Inhibitory constant value for Carbonic anhydrase II in human determined in pH-sh... | 15771438 |
| Carbonic anhydrase 2 | Ki | = | 25000.0 | nM | 4.6 | Inhibitory constant value for Carbonic anhydrase II in human determined in ester... | 15771438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771438 | 10.1021/jm040124c | Carbonic anhydrase 2 | 2 |
| 16759092 | 10.1021/jm058279n | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine