Compound Detail
CHEMBL2424828
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Basic Information
| ChEMBL ID | CHEMBL2424828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIPMMPYCGNCKMU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
652.3
MW (Da)
4.84
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.14 | 7.14 | 72.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.68 | 6.68 | 208.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 5.9 | nM | 8.23 | Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 min... | 23965175 |
| Carbonic anhydrase 9 | Ki | = | 8.5 | nM | 8.07 | Inhibition of human membrane bound carbonic anhydrase 9 preincubated for 15 mins... | 23965175 |
| Carbonic anhydrase 2 | Ki | = | 55.0 | nM | 7.26 | Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at r... | 23965175 |
| Carbonic anhydrase 7 | Ki | = | 72.0 | nM | 7.14 | Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at r... | 23965175 |
| Carbonic anhydrase 1 | Ki | = | 208.0 | nM | 6.68 | Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins at r... | 23965175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23965175 | 10.1016/j.bmc.2013.07.044 | Unchecked | 1 |
| 23965175 | 10.1016/j.bmc.2013.07.044 | Carbonic anhydrase 12 | 1 |
| 23965175 | 10.1016/j.bmc.2013.07.044 | Carbonic anhydrase 9 | 1 |
| 23965175 | 10.1016/j.bmc.2013.07.044 | Carbonic anhydrase 7 | 1 |
| 23965175 | 10.1016/j.bmc.2013.07.044 | Carbonic anhydrase 2 | 1 |
| 23965175 | 10.1016/j.bmc.2013.07.044 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine