Compound Detail
CHEMBL75620
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Basic Information
| ChEMBL ID | CHEMBL75620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQSWDDBATNLGJO-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
427.2
MW (Da)
2.91
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.32 | 8.32 | 4.8 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.08 | 7.08 | 84.0 | 3 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.73 | 5.73 | 1870.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 4.8 | nM | 8.32 | Inhibitory activity against human carbonic anhydrase IX | 15081039 |
| Carbonic anhydrase 9 | Ki | = | 4.8 | nM | 8.32 | Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay | 19097911 |
| Carbonic anhydrase 4 | Ki | = | 50.0 | nM | 7.3 | In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) | 15139757 |
| Carbonic anhydrase 2 | Ki | = | 84.0 | nM | 7.08 | Inhibitory activity against human carbonic anhydrase II | 15081039 |
| Carbonic anhydrase 2 | Ki | = | 84.0 | nM | 7.08 | In vitro inhibitory activity against human carbonic anhydrase II (hCAII) | 15139757 |
| Carbonic anhydrase 2 | Ki | = | 84.0 | nM | 7.08 | Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay | 19097911 |
| Carbonic anhydrase 1 | Ki | = | 1870.0 | nM | 5.73 | Inhibitory activity against human carbonic anhydrase I | 15081039 |
| Carbonic anhydrase 1 | Ki | = | 1870.0 | nM | 5.73 | In vitro inhibitory activity against human carbonic anhydrase I (hCAI) | 15139757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 1 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 2 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 9 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrases; II & IX | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 1 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 2 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 4 | 1 |
| 19097911 | 10.1016/j.bmc.2008.11.071 | Carbonic anhydrase 2 | 1 |
| 19097911 | 10.1016/j.bmc.2008.11.071 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine