Compound Detail
CHEMBL1762657
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Basic Information
| ChEMBL ID | CHEMBL1762657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AETSDHMVQHOYPB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL21932 |
| Active Moiety | CHEMBL21932 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
152.2
MW (Da)
1.39
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.0 | 7.41 | 9.9 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.09 | 5.09 | 8030.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.04 | 5.04 | 9060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 9.9 | nM | 8.0 | Inhibition of Cryptococcus neoformans Can2 beta-carbonic anhydrase by stopped fl... | 21402476 |
| Unchecked | Ki | = | 150.0 | nM | 6.82 | Inhibition of Candida albicans Nce103 beta-carbonic anhydrase by stopped flow CO... | 21402476 |
| Carbonic anhydrase 2 | Ki | = | 8030.0 | nM | 5.09 | Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration... | 21402476 |
| Carbonic anhydrase 1 | Ki | = | 9060.0 | nM | 5.04 | Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration... | 21402476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Unchecked | 4 |
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Carbonic anhydrase 1 | 1 |
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine