Compound Detail
CHEMBL303429
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Basic Information
| ChEMBL ID | CHEMBL303429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPNUMPOLZDHAAY-UHFFFAOYSA-N |
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
103.2
MW (Da)
-1.51
ALogP
3
HBA
3
HBD
64.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 13 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 5.0 | 5.0 | 10100.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 4.97 | 4.97 | 10600.0 | 1 |
| Carbonic anhydrase 5B, mitochondrial CHEMBL3969 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Carbonic anhydrase 13 CHEMBL2186 | Ki | 4.94 | 4.94 | 11500.0 | 1 |
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 4.94 | 4.94 | 11500.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 4.94 | 4.94 | 11400.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 4.92 | 4.92 | 12100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 14 | Ki | = | 10100.0 | nM | 5.0 | Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method | 20590092 |
| Carbonic anhydrase 9 | Ki | = | 10600.0 | nM | 4.97 | Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method | 20590092 |
| Carbonic anhydrase 5B, mitochondrial | Ki | = | 11000.0 | nM | 4.96 | Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method | 20590092 |
| Carbonic anhydrase 6 | Ki | = | 11500.0 | nM | 4.94 | Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method | 20590092 |
| Carbonic anhydrase 12 | Ki | = | 11400.0 | nM | 4.94 | Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method | 20590092 |
| Carbonic anhydrase 13 | Ki | = | 11500.0 | nM | 4.94 | Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method | 20590092 |
| Carbonic anhydrase 7 | Ki | = | 12100.0 | nM | 4.92 | Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method | 20590092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12127537 | 10.1016/s0960-894x(02)00365-7 | Matrix metalloproteinase-9 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 1 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 2 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 3 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 4 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 5B, mitochondrial | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 6 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 7 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 9 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 12 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 13 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 14 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 15 | 1 |
| 28976754 | 10.1021/acs.jmedchem.7b01222 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine