Compound Detail
CHEMBL544763
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Basic Information
| ChEMBL ID | CHEMBL544763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVOPQAQEJNGAGV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL421060 |
| Active Moiety | CHEMBL421060 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
0.47
ALogP
6
HBA
1
HBD
96.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.64
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Carbonic anhydrase CHEMBL2096971 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | IC50 | = | 23.0 | nM | 7.64 | Bovine erythrocyte carbonic anhydrase inhibitory activity of the compound. | 1479580 |
| Carbonic anhydrase 2 | Ki | = | 23.0 | nM | 7.64 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 9 | Ki | = | 26.0 | nM | 7.58 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Carbonic anhydrase 1 | Ki | = | 28.0 | nM | 7.55 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1479580 | 10.1021/jm00104a003 | ADMET | 3 |
| 1479580 | 10.1021/jm00104a003 | No relevant target | 2 |
| 1479580 | 10.1021/jm00104a003 | Carbonic anhydrase | 1 |
| 1479580 | 10.1021/jm00104a003 | Oryctolagus cuniculus | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 1 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 2 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine