Compound Detail
CHEMBL2333397
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Basic Information
| ChEMBL ID | CHEMBL2333397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWHCFABOVLDALW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
3.27
ALogP
3
HBA
2
HBD
72.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Kd | 10.3 | 10.3 | 0.1 | 1 |
| Carbonic anhydrase 13 CHEMBL3912 | Kd | 9.3 | 9.3 | 0.5 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Kd | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Kd | = | 0.05 | nM | 10.3 | Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 13 | Kd | = | 0.5 | nM | 9.3 | Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shif... | 23394791 |
| Carbonic anhydrase 7 | Kd | = | 1.0 | nM | 9.0 | Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 2 | Kd | = | 5.0 | nM | 8.3 | Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 12 | Kd | = | 17.0 | nM | 7.77 | 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