Compound Detail
CHEMBL466810
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Basic Information
| ChEMBL ID | CHEMBL466810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRDIPNLKURUXCU-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
182.2
MW (Da)
1.27
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.13 | 6.13 | 740.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.09 | 6.09 | 810.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 520.0 | nM | 6.28 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 1 | Ki | = | 630.0 | nM | 6.2 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 14 | Ki | = | 740.0 | nM | 6.13 | Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 12 | Ki | = | 770.0 | nM | 6.11 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 9 | Ki | = | 820.0 | nM | 6.09 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 7 | Ki | = | 810.0 | nM | 6.09 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... | 22668600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3127544 | 10.1021/np50054a008 | NON-PROTEIN TARGET | 3 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 14 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 12 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 9 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 7 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 2 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine