Compound Detail
CHEMBL2331764
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Basic Information
| ChEMBL ID | CHEMBL2331764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGCRUKXEVVQONI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
340.8
MW (Da)
2.60
ALogP
3
HBA
4
HBD
113.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase CHEMBL6185 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | Ki | = | 5.5 | nM | 8.26 | Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... | 23511020 |
| Unchecked | Ki | = | 24.0 | nM | 7.62 | Inhibition of Cryptococcus neoformans Can2 expressed in Candida albicans RH1 pre... | 23511020 |
| Carbonic anhydrase | Ki | = | 102.0 | nM | 6.99 | Inhibition of recombinant full length Candida albicans NCE103 expressed in Esche... | 23511020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23511020 | 10.1016/j.bmcl.2013.02.092 | Carbonic anhydrase | 2 |
| 23511020 | 10.1016/j.bmcl.2013.02.092 | Unchecked | 2 |
| 23206986 | 10.1016/j.bmc.2012.11.004 | Carbonic anhydrase 12 | 1 |
| 23206986 | 10.1016/j.bmc.2012.11.004 | Carbonic anhydrase 9 | 1 |
| 23206986 | 10.1016/j.bmc.2012.11.004 | Carbonic anhydrase 2 | 1 |
| 23206986 | 10.1016/j.bmc.2012.11.004 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine