Compound Detail
CHEMBL4749585
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Basic Information
| ChEMBL ID | CHEMBL4749585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQVDVARTBSWGHQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
208.3
MW (Da)
-0.38
ALogP
6
HBA
2
HBD
98.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.33 | 7.33 | 47.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.13 | 7.13 | 73.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 47.2 | nM | 7.33 | Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stop... | 36655133 |
| Unchecked | Ki | = | 73.9 | nM | 7.13 | Inhibition of His-tagged recombinant Neisseria gonorrhoeae alpha carbonic anhydr... | 36655133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36655133 | 10.1021/acsmedchemlett.2c00471 | Unchecked | 2 |
| 36655133 | 10.1021/acsmedchemlett.2c00471 | Carbonic anhydrase 2 | 2 |
| 32787141 | 10.1021/acs.jmedchem.0c00734 | Enterococcus faecium | 1 |
Data from ChEMBL 36 via Core Engine