Compound Detail
CHEMBL303601
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Basic Information
| ChEMBL ID | CHEMBL303601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAQDSBGIBYHVQU-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
241.2
MW (Da)
1.29
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.86 | 6.86 | 138.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.43 | 6.43 | 369.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 54.0 | nM | 7.27 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 138.0 | nM | 6.86 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 138.0 | nM | 6.86 | Inhibitory constant against human Carbonic anhydrase II | 15837324 |
| Carbonic anhydrase 1 | Ki | = | 369.0 | nM | 6.43 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
| Carbonic anhydrase 1 | Ki | = | 369.0 | nM | 6.43 | Inhibitory constant against human Carbonic anhydrase I | 15837324 |
| Unchecked | Ki | = | 54000.0 | nM | 4.27 | Inhibitory constant against human tumor Carbonic anhydrases IX or XII | 15837324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837324 | 10.1016/j.bmcl.2005.02.091 | Unchecked | 2 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 1 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 2 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 9 | 1 |
| 15837324 | 10.1016/j.bmcl.2005.02.091 | Carbonic anhydrase 1 | 1 |
| 15837324 | 10.1016/j.bmcl.2005.02.091 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine