Compound Detail
CHEMBL204954
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Basic Information
| ChEMBL ID | CHEMBL204954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCYKOZZFYFTEIX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
2.47
ALogP
5
HBA
2
HBD
106.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase CHEMBL4211 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.98 | 6.98 | 104.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.92 | 4.92 | 12150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | Ki | = | 31.0 | nM | 7.51 | Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow... | 16539401 |
| Carbonic anhydrase 2 | Ki | = | 104.0 | nM | 6.98 | Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... | 16539401 |
| Carbonic anhydrase 1 | Ki | = | 12150.0 | nM | 4.92 | Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... | 16539401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase 1 | 1 |
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase 2 | 1 |
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase | 1 |
| 16539401 | 10.1021/jm0512600 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine