Compound Detail
CHEMBL76563
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL76563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITJNRIXBXWTMBA-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
348.3
MW (Da)
2.14
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.82 | 7.82 | 15.2 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.8 | 7.8 | 16.0 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.01 | 6.01 | 975.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 15.2 | nM | 7.82 | Inhibitory activity against human carbonic anhydrase IX | 15081039 |
| Carbonic anhydrase 2 | Ki | = | 16.0 | nM | 7.8 | Inhibitory activity against human carbonic anhydrase II | 15081039 |
| Carbonic anhydrase 2 | Ki | = | 16.0 | nM | 7.8 | In vitro inhibitory activity against human carbonic anhydrase II (hCAII) | 15139757 |
| Carbonic anhydrase 4 | Ki | = | 400.0 | nM | 6.4 | In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) | 15139757 |
| Carbonic anhydrase 1 | Ki | = | 975.0 | nM | 6.01 | Inhibitory activity against human carbonic anhydrase I | 15081039 |
| Carbonic anhydrase 1 | Ki | = | 975.0 | nM | 6.01 | In vitro inhibitory activity against human carbonic anhydrase I (hCAI) | 15139757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 1 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 2 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 9 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrases; II & IX | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 1 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 2 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine