Compound Detail
CHEMBL3092748
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Basic Information
| ChEMBL ID | CHEMBL3092748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBHUFIMLAGWSDY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.15
ALogP
4
HBA
4
HBD
64.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.47 | 5.47 | 3390.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.38 | 5.38 | 4190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 170.0 | nM | 6.77 | Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration pre... | 24189056 |
| Carbonic anhydrase 2 | Ki | = | 3390.0 | nM | 5.47 | Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration prei... | 24189056 |
| Carbonic anhydrase 9 | Ki | = | 4190.0 | nM | 5.38 | Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration prei... | 24189056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24189056 | 10.1016/j.bmcl.2013.10.026 | Carbonic anhydrase 12 | 1 |
| 24189056 | 10.1016/j.bmcl.2013.10.026 | Carbonic anhydrase 9 | 1 |
| 24189056 | 10.1016/j.bmcl.2013.10.026 | Carbonic anhydrase 2 | 1 |
| 24189056 | 10.1016/j.bmcl.2013.10.026 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine