Compound Detail
CHEMBL13802
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Basic Information
| ChEMBL ID | CHEMBL13802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUNIFGGEGAVCOL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
-0.63
ALogP
10
HBA
3
HBD
139.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human carbonic anhydrase II (hCA II) | 10843231 |
| Carbonic anhydrase 4 | Ki | = | 21.0 | nM | 7.68 | Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes | 10843231 |
| Carbonic anhydrase 1 | Ki | = | 105.0 | nM | 6.98 | Inhibition of human carbonic anhydrase I (CAI) | 10843231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10843231 | 10.1016/s0960-894x(00)00178-5 | Carbonic anhydrase 1 | 1 |
| 10843231 | 10.1016/s0960-894x(00)00178-5 | Carbonic anhydrase 2 | 1 |
| 10843231 | 10.1016/s0960-894x(00)00178-5 | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine