Compound Detail
CHEMBL5194070
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Basic Information
| ChEMBL ID | CHEMBL5194070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCJXOSPKNBZQEB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.17
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.41 | 7.41 | 38.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.02 | 7.02 | 96.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.8 | 6.8 | 157.8 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.04 | 6.04 | 907.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 38.7 | nM | 7.41 | Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubat... | 35551035 |
| Carbonic anhydrase 2 | Ki | = | 96.0 | nM | 7.02 | Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubat... | 35551035 |
| Carbonic anhydrase 12 | Ki | = | 157.8 | nM | 6.8 | Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incuba... | 35551035 |
| Carbonic anhydrase 1 | Ki | = | 907.3 | nM | 6.04 | Inhibition of human carbonic anhydrase 1 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