Compound Detail
CHEMBL554091
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Basic Information
| ChEMBL ID | CHEMBL554091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXOYOMFGJGJQRD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195229 |
| Active Moiety | CHEMBL1195229 |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
-0.43
ALogP
6
HBA
2
HBD
120.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Ki 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 8.49 | 8.265 | 3.2 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.43 | 8.43 | 3.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 3.2 | nM | 8.49 | 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after ... | 2585439 |
| Carbonic anhydrase 2 | Ki | = | 3.7 | nM | 8.43 | The equilibrium dissociation constant of the inhibitor-enzyme complex of human C... | 2585439 |
| Carbonic anhydrase 2 | IC50 | = | 9.2 | nM | 8.04 | 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after ... | 2585439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2585439 | 10.1021/jm00132a003 | Carbonic anhydrase 2 | 4 |
| 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