Compound Detail
CHEMBL102071
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Basic Information
| ChEMBL ID | CHEMBL102071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJSRCIFAUSKZHJ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
3.44
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.42
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.42 | 7.42 | 38.1 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.23 | 6.23 | 593.2 | 1 |
| GABA-A receptor; anion channel CHEMBL2094107 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 38.1 | nM | 7.42 | Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay | 29407972 |
| Carbonic anhydrase 12 | Ki | = | 593.2 | nM | 6.23 | Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay | 29407972 |
| GABA-A receptor; anion channel | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of [3H]flunitrazepam binding to benzodiazepine receptor in bovine bra... | 2826782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2826782 | 10.1021/jm00396a001 | GABA-A receptor; anion channel | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 9 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 2 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 1 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine