Compound Detail
CHEMBL5183126
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Basic Information
| ChEMBL ID | CHEMBL5183126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJYDTXFJFARKQI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
1.74
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.63 | 7.63 | 23.2 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.61 | 7.61 | 24.6 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.1 | 7.1 | 79.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.06 | 7.06 | 87.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 23.2 | nM | 7.63 | Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incuba... | 35551035 |
| Carbonic anhydrase 2 | Ki | = | 24.6 | nM | 7.61 | Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubat... | 35551035 |
| Carbonic anhydrase 1 | Ki | = | 79.5 | nM | 7.1 | Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubat... | 35551035 |
| Carbonic anhydrase 9 | Ki | = | 87.9 | nM | 7.06 | Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubat... | 35551035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35551035 | 10.1016/j.ejmech.2022.114412 | Carbonic anhydrase 1 | 1 |
| 35551035 | 10.1016/j.ejmech.2022.114412 | Carbonic anhydrase 2 | 1 |
| 35551035 | 10.1016/j.ejmech.2022.114412 | Carbonic anhydrase 9 | 1 |
| 35551035 | 10.1016/j.ejmech.2022.114412 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine