Compound Detail
CHEMBL427312
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Basic Information
| ChEMBL ID | CHEMBL427312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTGCXQMCXKWQQC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
-1.27
ALogP
8
HBA
4
HBD
156.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 2.0 | nM | 8.7 | Ki value against human carbonic anhydrase II | 15686895 |
| Carbonic anhydrase 1 | Ki | = | 6.0 | nM | 8.22 | Ki value against human carbonic anhydrase I | 15686895 |
| Carbonic anhydrase 7 | Ki | = | 7.0 | nM | 8.15 | Ki value against human carbonic anhydrase VII | 15686895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686895 | 10.1016/j.bmcl.2004.12.052 | Carbonic anhydrase 2 | 1 |
| 15686895 | 10.1016/j.bmcl.2004.12.052 | Carbonic anhydrase 7 | 1 |
| 15686895 | 10.1016/j.bmcl.2004.12.052 | Carbonic anhydrase 13 | 1 |
| 15686895 | 10.1016/j.bmcl.2004.12.052 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine