Compound Detail
CHEMBL4531304
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Basic Information
| ChEMBL ID | CHEMBL4531304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMLNLKMCNNIYHI-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
228.2
MW (Da)
0.52
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.45 | 7.45 | 35.8 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.19 | 7.19 | 64.5 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 5.87 | 5.87 | 1364.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.72 | 5.72 | 1922.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.71 | 5.71 | 1945.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.42 | 5.42 | 3809.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 35.8 | nM | 7.45 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to... | 31794211 |
| Carbonic anhydrase 12 | Ki | = | 64.5 | nM | 7.19 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior t... | 31794211 |
| Carbonic anhydrase 7 | Ki | = | 1364.0 | nM | 5.87 | Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to... | 31794211 |
| Carbonic anhydrase 2 | Ki | = | 1922.0 | nM | 5.72 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to... | 31794211 |
| Carbonic anhydrase 4 | Ki | = | 1945.0 | nM | 5.71 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to... | 31794211 |
| Carbonic anhydrase 1 | Ki | = | 3809.0 | nM | 5.42 | Inhibition of recombinant human carbonic anhydrase 1 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