Compound Detail
CHEMBL186504
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Basic Information
| ChEMBL ID | CHEMBL186504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXGBOINQFUIZKG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
0.21
ALogP
8
HBA
4
HBD
134.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 1.3 | nM | 8.89 | Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia... | 15454239 |
| Carbonic anhydrase 2 | Ki | = | 15.0 | nM | 7.82 | Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... | 15454239 |
| Carbonic anhydrase 1 | Ki | = | 90.0 | nM | 7.05 | Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... | 15454239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15454239 | 10.1016/j.bmcl.2004.07.087 | Carbonic anhydrase 1 | 1 |
| 15454239 | 10.1016/j.bmcl.2004.07.087 | Carbonic anhydrase 2 | 1 |
| 15454239 | 10.1016/j.bmcl.2004.07.087 | Carbonic anhydrase 9 | 1 |
| 15454239 | 10.1016/j.bmcl.2004.07.087 | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine