Compound Detail
CHEMBL2333414
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Basic Information
| ChEMBL ID | CHEMBL2333414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXAQZCRVFSTIKS-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
259.2
MW (Da)
0.18
ALogP
4
HBA
3
HBD
98.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 8.08
Ki 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Kd | 8.08 | 8.08 | 8.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 7.04 | 7.04 | 91.0 | 1 |
| Carbonic anhydrase 13 CHEMBL3912 | Kd | 6.85 | 6.85 | 140.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Kd | 6.33 | 6.33 | 465.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.33 | 6.33 | 465.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Kd | 6.11 | 6.11 | 769.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Kd | = | 8.3 | nM | 8.08 | Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 2 | Kd | = | 91.0 | nM | 7.04 | Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 13 | Kd | = | 140.0 | nM | 6.85 | Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shif... | 23394791 |
| Carbonic anhydrase 7 | Kd | = | 465.0 | nM | 6.33 | Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift... | 23394791 |
| Carbonic anhydrase 7 | Ki | = | 465.0 | nM | 6.33 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... | 24287559 |
| Carbonic anhydrase 12 | Kd | = | 769.0 | nM | 6.11 | 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 |
| 24287559 | 10.1016/j.ejmech.2013.10.071 | Carbonic anhydrase 7 | 1 |
Data from ChEMBL 36 via Core Engine