Compound Detail
CHEMBL2333413
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Basic Information
| ChEMBL ID | CHEMBL2333413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWVYQZBCSXCUOO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
247.1
MW (Da)
1.03
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Kd | 8.66 | 8.66 | 2.2 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Kd | 7.6 | 7.6 | 25.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 7.57 | 7.57 | 27.0 | 1 |
| Carbonic anhydrase 13 CHEMBL3912 | Kd | 7.4 | 7.4 | 40.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Kd | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Kd | = | 2.2 | nM | 8.66 | Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 7 | Kd | = | 25.0 | nM | 7.6 | Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 2 | Kd | = | 27.0 | nM | 7.57 | Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 13 | Kd | = | 40.0 | nM | 7.4 | Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shif... | 23394791 |
| Carbonic anhydrase 12 | Kd | = | 500.0 | nM | 6.3 | Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shif... | 23394791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23394791 | 10.1016/j.bmc.2013.01.008 | Carbonic anhydrase 13 | 1 |
| 23394791 | 10.1016/j.bmc.2013.01.008 | Carbonic anhydrase 12 | 1 |
| 23394791 | 10.1016/j.bmc.2013.01.008 | Carbonic anhydrase 7 | 1 |
| 23394791 | 10.1016/j.bmc.2013.01.008 | Carbonic anhydrase 2 | 1 |
| 23394791 | 10.1016/j.bmc.2013.01.008 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine