Compound Detail
CHEMBL67749
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Basic Information
| ChEMBL ID | CHEMBL67749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQQGUUOAPRUTQW-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
223.2
MW (Da)
1.42
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.2 | 7.2 | 63.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.99 | 6.99 | 103.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.4 | 4.305 | 40000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 40.0 | nM | 7.4 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 63.0 | nM | 7.2 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 63.0 | nM | 7.2 | Inhibitory constant against human Carbonic anhydrase II | 15837324 |
| Carbonic anhydrase 1 | Ki | = | 103.0 | nM | 6.99 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
| Carbonic anhydrase 1 | Ki | = | 103.0 | nM | 6.99 | Inhibitory constant against human Carbonic anhydrase I | 15837324 |
| Unchecked | Ki | = | 40000.0 | nM | 4.4 | Inhibitory constant against human tumor Carbonic anhydrases IX or XII | 15837324 |
| Unchecked | Ki | = | 62000.0 | nM | 4.21 | 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