Compound Detail
CHEMBL5570199
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Basic Information
| ChEMBL ID | CHEMBL5570199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDHDWHVUYMQAPE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.25
ALogP
8
HBA
3
HBD
159.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.79 | 6.79 | 162.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.31 | 6.31 | 485.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 8.5 | nM | 8.07 | Inhibition of human CA12 assessed as inhibition constant preincubated for 15 min... | 38810335 |
| Carbonic anhydrase 9 | Ki | = | 162.0 | nM | 6.79 | Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins... | 38810335 |
| Carbonic anhydrase 2 | Ki | = | 485.1 | nM | 6.31 | Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins... | 38810335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38810335 | 10.1016/j.ejmech.2024.116527 | Unchecked | 4 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 1 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 2 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 9 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine