Compound Detail
CHEMBL105080
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Basic Information
| ChEMBL ID | CHEMBL105080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZTQPJTYOQZQSD-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
0.97
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.25
Ki 2 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.91 | 8.91 | 1.2 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 8.25 | 8.25 | 5.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.24 | nM | 8.91 | Dissociation constant was reported against Carbonic anhydrase II | 12166932 |
| Carbonic anhydrase 2 | Ki | = | 1.24 | nM | 8.91 | Compound was evaluated for the inhibition of dansylamide at human carbonic anhyd... | 1501230 |
| Carbonic anhydrase 2 | IC50 | = | 5.6 | nM | 8.25 | Inhibitory activity against carbonic anhydrase II | 12166932 |
| Carbonic anhydrase 2 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of human erythrocyte carbonic anhydrase II | 1501230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1501230 | 10.1021/jm00094a016 | No relevant target | 5 |
| 1501230 | 10.1021/jm00094a016 | Carbonic anhydrase 2 | 3 |
| 12166932 | 10.1021/jm011112j | Carbonic anhydrase 2 | 2 |
| 1501230 | 10.1021/jm00094a016 | Bos taurus | 2 |
| 12166932 | 10.1021/jm011112j | No relevant target | 1 |
| 1501230 | 10.1021/jm00094a016 | Oryctolagus cuniculus | 1 |
| 1501230 | 10.1021/jm00094a016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine