Compound Detail
CHEMBL4782653
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Basic Information
| ChEMBL ID | CHEMBL4782653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVVHGEAEYBFUJZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
236.2
MW (Da)
0.53
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.2 | 5.2 | 6360.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 4.67 | 4.67 | 21300.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.62 | 4.62 | 23700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 1340.0 | nM | 5.87 | Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 2 | Ki | = | 6360.0 | nM | 5.2 | Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 7 | Ki | = | 21300.0 | nM | 4.67 | Inhibition of recombinant human carbonic anhydrase 7 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 1 | Ki | = | 23700.0 | nM | 4.62 | Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... | 33059188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 1 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 2 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 4 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 7 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine