Compound Detail
CHEMBL477822
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Basic Information
| ChEMBL ID | CHEMBL477822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZBSCWDKCMOJCR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
1.63
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.06 | 7.06 | 87.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... | 20598552 |
| Carbonic anhydrase 12 | Ki | = | 63.0 | nM | 7.2 | Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincuba... | 20598552 |
| Carbonic anhydrase 1 | Ki | = | 73.0 | nM | 7.14 | Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... | 20598552 |
| Carbonic anhydrase 9 | Ki | = | 87.0 | nM | 7.06 | Inhibition of human recombinant carbonic anhydrase 9 catalytic domain preincubat... | 20598552 |
| Unchecked | Ki | = | 970.0 | nM | 6.01 | Inhibition of Plasmodium falciparum recombinant carbonic anhydrase | 18805693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Unchecked | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Plasmodium falciparum | 1 |
| 20598552 | 10.1016/j.bmc.2010.06.028 | Carbonic anhydrase 1 | 1 |
| 20598552 | 10.1016/j.bmc.2010.06.028 | Carbonic anhydrase 2 | 1 |
| 20598552 | 10.1016/j.bmc.2010.06.028 | Carbonic anhydrase 9 | 1 |
| 20598552 | 10.1016/j.bmc.2010.06.028 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine