Compound Detail
CHEMBL4066391
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Basic Information
| ChEMBL ID | CHEMBL4066391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXWRYCWHNVYLQW-YHYXMXQVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
2.19
ALogP
5
HBA
1
HBD
47.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 3.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Kd | 3.0 | 3.0 | 1000000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Kd | = | 1000000.0 | nM | 3.0 | Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spec... | 28817930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28817930 | 10.1021/acs.jmedchem.7b00606 | Carbonic anhydrase 2 | 5 |
Data from ChEMBL 36 via Core Engine