Compound Detail
CHEMBL4780621
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Basic Information
| ChEMBL ID | CHEMBL4780621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYOWGKVMQVHSGM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
196.1
MW (Da)
-0.11
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.21 | 6.21 | 620.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.07 | 5.07 | 8570.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.74 | 4.74 | 18400.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 4.35 | 4.35 | 44300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 620.0 | nM | 6.21 | Inhibition of recombinant human carbonic anhydrase 7 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 1 | Ki | = | 8570.0 | nM | 5.07 | Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 2 | Ki | = | 18400.0 | nM | 4.74 | Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 9 | Ki | = | 44300.0 | nM | 4.35 | Inhibition of recombinant human carbonic anhydrase 9 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