Compound Detail
CHEMBL123047
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Basic Information
| ChEMBL ID | CHEMBL123047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQXRPQJFASFEKZ-IZZDOVSWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
-3.37
ALogP
8
HBA
3
HBD
162.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 7.0 | nM | 8.15 | Inhibitory activity against human recombinant carbonic anhydrase II (CA2) | 10479300 |
| Carbonic anhydrase 4 | Ki | = | 44.0 | nM | 7.36 | Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... | 10479300 |
| Carbonic anhydrase 1 | Ki | = | 280.0 | nM | 6.55 | Inhibitory activity against human recombinant carbonic anhydrase I (CA1) | 10479300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479300 | 10.1021/jm9901879 | Carbonic anhydrase 1 | 1 |
| 10479300 | 10.1021/jm9901879 | Carbonic anhydrase 2 | 1 |
| 10479300 | 10.1021/jm9901879 | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine