Compound Detail
CHEMBL440026
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Basic Information
| ChEMBL ID | CHEMBL440026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTJYYLTWEXEOHJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
421.6
MW (Da)
1.87
ALogP
8
HBA
2
HBD
117.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.81 | 6.81 | 156.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 6.3 | nM | 8.2 | Inhibitory constant against human Carbonic anhydrase IX | 15905091 |
| Carbonic anhydrase 2 | Ki | = | 77.0 | nM | 7.11 | Inhibitory constant against human Carbonic anhydrase II | 15905091 |
| Carbonic anhydrase 1 | Ki | = | 156.0 | nM | 6.81 | Inhibitory constant against human Carbonic anhydrase I | 15905091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 1 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 2 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 9 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine