Compound Detail
CHEMBL254833
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Basic Information
| ChEMBL ID | CHEMBL254833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOWRADOKRZQCAQ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
1.86
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.3 | 7.3 | 50.0 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.28 | 7.28 | 53.0 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 21.0 | nM | 7.68 | Inhibitory activity against human Carbonic anhydrase IX (hCA IX) | 16168653 |
| Carbonic anhydrase 12 | Ki | = | 24.0 | nM | 7.62 | Inhibitory activity against human Carbonic anhydrase XII (hCA XII) | 16168653 |
| Carbonic anhydrase 1 | Ki | = | 50.0 | nM | 7.3 | Inhibitory activity against human Carbonic anhydrase I (hCA I) | 16168653 |
| Carbonic anhydrase 1 | Ki | = | 50.0 | nM | 7.3 | Inhibition of human carbonic anhydrase 1 | 17475500 |
| Carbonic anhydrase 2 | Ki | = | 53.0 | nM | 7.28 | Inhibitory activity against human Carbonic anhydrase II (hCA II) | 16168653 |
| Carbonic anhydrase 2 | Ki | = | 53.0 | nM | 7.28 | Inhibition of human carbonic anhydrase 2 | 17475500 |
| Carbonic anhydrase 4 | Ki | = | 70.0 | nM | 7.16 | Inhibition of bovin carbonic anhydrase 4 | 17475500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 1 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 2 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 9 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 12 | 1 |
| 17475500 | 10.1016/j.bmc.2007.04.020 | Carbonic anhydrase 1 | 1 |
| 17475500 | 10.1016/j.bmc.2007.04.020 | Carbonic anhydrase 2 | 1 |
| 17475500 | 10.1016/j.bmc.2007.04.020 | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine