Compound Detail
CHEMBL314569
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Basic Information
| ChEMBL ID | CHEMBL314569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAZCFXDIYXGRAD-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
283.4
MW (Da)
-0.39
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Ki 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 8.64 | 8.175 | 2.3 | 4 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.17 | 8.125 | 6.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 2.3 | nM | 8.64 | 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after ... | 2585439 |
| Carbonic anhydrase 2 | IC50 | = | 5.3 | nM | 8.28 | 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after ... | 2585439 |
| Carbonic anhydrase 2 | Ki | = | 6.8 | nM | 8.17 | The equilibrium dissociation constant of the inhibitor-enzyme complex of human C... | 2585439 |
| Carbonic anhydrase 2 | Ki | = | 8.4 | nM | 8.08 | In vitro binding to human erythrocyte Carbonic anhydrase II was determined by fl... | 3560154 |
| Carbonic anhydrase 2 | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against human carbonic anhydrase II using pH stat assay | 1920359 |
| Carbonic anhydrase 2 | IC50 | = | 13.0 | nM | 7.89 | In vitro inhibition against purified human erythrocyte carbonic anhydrase II was... | 3560154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2585439 | 10.1021/jm00132a003 | Carbonic anhydrase 2 | 4 |
| 3560154 | 10.1021/jm00387a002 | No relevant target | 3 |
| 1920359 | 10.1021/jm00114a020 | No relevant target | 2 |
| 1920359 | 10.1021/jm00114a020 | Oryctolagus cuniculus | 2 |
| 3560154 | 10.1021/jm00387a002 | Carbonic anhydrase 2 | 2 |
| 1920359 | 10.1021/jm00114a020 | Carbonic anhydrase 2 | 1 |
| 2585439 | 10.1021/jm00132a003 | Vasopressin receptor | 1 |
| 2585439 | 10.1021/jm00132a003 | Oryctolagus cuniculus | 1 |
| 2585439 | 10.1021/jm00132a003 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine