Compound Detail
CHEMBL1958119
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Basic Information
| ChEMBL ID | CHEMBL1958119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEFVAMUJRPNDFW-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
223.3
MW (Da)
1.75
ALogP
3
HBA
1
HBD
29.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Kd | 5.11 | 4.87 | 7700.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Kd | = | 7700.0 | nM | 5.11 | Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spec... | 28817930 |
| Carbonic anhydrase 2 | Kd | = | 16700.0 | nM | 4.78 | Binding affinity to human carbonic anhydrase 2 at +9, +10 and +11 charge states ... | 28817930 |
| Carbonic anhydrase 2 | Kd | = | 19000.0 | nM | 4.72 | Binding affinity to human carbonic anhydrase 2 at +10 charge state for protein t... | 28817930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28817930 | 10.1021/acs.jmedchem.7b00606 | Carbonic anhydrase 2 | 5 |
| 22077389 | 10.1021/jm201243p | Unchecked | 3 |
| 22077389 | 10.1021/jm201243p | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine