Compound Detail
CHEMBL4444406
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Basic Information
| ChEMBL ID | CHEMBL4444406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEWYNLFUFLFKHV-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
214.2
MW (Da)
0.22
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.46 | 7.46 | 34.6 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.05 | 7.05 | 88.1 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.34 | 6.34 | 452.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.72 | 5.72 | 1894.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 5.59 | 5.59 | 2565.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.52 | 5.52 | 3024.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 34.6 | nM | 7.46 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior t... | 31794211 |
| Carbonic anhydrase 9 | Ki | = | 88.1 | nM | 7.05 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to... | 31794211 |
| Carbonic anhydrase 4 | Ki | = | 452.4 | nM | 6.34 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to... | 31794211 |
| Carbonic anhydrase 1 | Ki | = | 1894.0 | nM | 5.72 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to... | 31794211 |
| Carbonic anhydrase 7 | Ki | = | 2565.0 | nM | 5.59 | Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to... | 31794211 |
| Carbonic anhydrase 2 | Ki | = | 3024.0 | nM | 5.52 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to... | 31794211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31794211 | 10.1021/acs.jmedchem.9b01669 | Unchecked | 2 |
| 31794211 | 10.1021/acs.jmedchem.9b01669 | Carbonic anhydrase 1 | 1 |
| 31794211 | 10.1021/acs.jmedchem.9b01669 | Carbonic anhydrase 2 | 1 |
| 31794211 | 10.1021/acs.jmedchem.9b01669 | Carbonic anhydrase 4 | 1 |
| 31794211 | 10.1021/acs.jmedchem.9b01669 | Carbonic anhydrase 7 | 1 |
| 31794211 | 10.1021/acs.jmedchem.9b01669 | Carbonic anhydrase 9 | 1 |
| 31794211 | 10.1021/acs.jmedchem.9b01669 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine