Compound Detail
CHEMBL179136
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Basic Information
| ChEMBL ID | CHEMBL179136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIHDPHXTPMLGSV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
403.2
MW (Da)
2.11
ALogP
4
HBA
4
HBD
130.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.94 | 5.94 | 1150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 7.9 | nM | 8.1 | Inhibitory activity against Carbonic anhydrase IX | 15771455 |
| Carbonic anhydrase 2 | Ki | = | 13.0 | nM | 7.89 | Inhibitory activity against Carbonic anhydrase II | 15771455 |
| Carbonic anhydrase 1 | Ki | = | 1150.0 | nM | 5.94 | Inhibitory activity against Carbonic anhydrase I | 15771455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 1 | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 2 | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine