Compound Detail
CHEMBL2323125
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Basic Information
| ChEMBL ID | CHEMBL2323125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSMKDMWPIUVIMD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2365373 |
| Active Moiety | CHEMBL2365373 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
-0.64
ALogP
3
HBA
4
HBD
122.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.05 | 7.05 | 89.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 14.0 | nM | 7.85 | Inhibition of human CA12 by stopped-flow assay | 23265898 |
| Carbonic anhydrase 9 | Ki | = | 34.0 | nM | 7.47 | Inhibition of human CA9 by stopped-flow assay | 23265898 |
| Carbonic anhydrase 2 | Ki | = | 89.0 | nM | 7.05 | Inhibition of human CA2 by stopped-flow assay | 23265898 |
| Carbonic anhydrase 1 | Ki | = | 240.0 | nM | 6.62 | Inhibition of human CA1 by stopped-flow assay | 23265898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23265898 | 10.1016/j.bmcl.2012.11.102 | Protein-arginine deiminase type-4 | 2 |
| 23265898 | 10.1016/j.bmcl.2012.11.102 | Carbonic anhydrase 12 | 1 |
| 23265898 | 10.1016/j.bmcl.2012.11.102 | Carbonic anhydrase 9 | 1 |
| 23265898 | 10.1016/j.bmcl.2012.11.102 | Carbonic anhydrase 2 | 1 |
| 23265898 | 10.1016/j.bmcl.2012.11.102 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine