Compound Detail
CHEMBL4649709
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Basic Information
| ChEMBL ID | CHEMBL4649709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBCUNRWDUZQOAB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
1.07
ALogP
4
HBA
1
HBD
100.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.39 | 9.39 | 0.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.54 | 7.54 | 29.1 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.45 | 7.45 | 35.7 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.18 | 7.18 | 66.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.41 | nM | 9.39 | Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide ... | 32435417 |
| Carbonic anhydrase 1 | Ki | = | 0.84 | nM | 9.08 | Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide ... | 32435417 |
| Carbonic anhydrase 9 | Ki | = | 3.8 | nM | 8.42 | Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide ... | 32435417 |
| Carbonic anhydrase 12 | Ki | = | 29.1 | nM | 7.54 | Inhibition of human CA12 preincubated for 15 mins by stopped-flow carbon dioxide... | 32435417 |
| Carbonic anhydrase 14 | Ki | = | 35.7 | nM | 7.45 | Inhibition of human CA14 preincubated for 15 mins by stopped-flow carbon dioxide... | 32435417 |
| Carbonic anhydrase 7 | Ki | = | 66.1 | nM | 7.18 | Inhibition of human CA7 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