Compound Detail
CHEMBL4644997
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Basic Information
| ChEMBL ID | CHEMBL4644997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGKMFEHEHPMOCY-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.3
MW (Da)
1.69
ALogP
4
HBA
1
HBD
100.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.34 | 7.34 | 45.3 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.31 | 7.31 | 48.7 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.22 | 7.22 | 60.4 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.13 | 7.13 | 73.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 3.0 | nM | 8.52 | Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide ... | 32435417 |
| Carbonic anhydrase 7 | Ki | = | 45.3 | nM | 7.34 | Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide ... | 32435417 |
| Carbonic anhydrase 12 | Ki | = | 48.7 | nM | 7.31 | Inhibition of human CA12 preincubated for 15 mins by stopped-flow carbon dioxide... | 32435417 |
| Carbonic anhydrase 1 | Ki | = | 58.0 | nM | 7.24 | Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide ... | 32435417 |
| Carbonic anhydrase 9 | Ki | = | 60.4 | nM | 7.22 | Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide ... | 32435417 |
| Carbonic anhydrase 14 | Ki | = | 73.9 | nM | 7.13 | Inhibition of human CA14 preincubated for 15 mins by stopped-flow carbon dioxide... | 32435417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435417 | 10.1021/acsmedchemlett.0c00062 | Carbonic anhydrase 1 | 1 |
| 32435417 | 10.1021/acsmedchemlett.0c00062 | Carbonic anhydrase 2 | 1 |
| 32435417 | 10.1021/acsmedchemlett.0c00062 | Carbonic anhydrase 7 | 1 |
| 32435417 | 10.1021/acsmedchemlett.0c00062 | Carbonic anhydrase 9 | 1 |
| 32435417 | 10.1021/acsmedchemlett.0c00062 | Carbonic anhydrase 12 | 1 |
| 32435417 | 10.1021/acsmedchemlett.0c00062 | Carbonic anhydrase 14 | 1 |
Data from ChEMBL 36 via Core Engine