Compound Detail
CHEMBL3764475
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Basic Information
| ChEMBL ID | CHEMBL3764475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIAIKJQZLXLGCR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
163.1
MW (Da)
1.08
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 3.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Choline kinase alpha CHEMBL3117 | Kd | 3.2 | 3.2 | 630000.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 3.17 | 3.17 | 670000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Choline kinase alpha | Kd | = | 630000.0 | nM | 3.2 | Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) b... | 26700752 |
| Carbonic anhydrase 2 | Kd | = | 670000.0 | nM | 3.17 | Binding affinity to carbonic anhydrase2 (unknown origin) by surface plasmon reso... | 26700752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26700752 | 10.1021/acs.jmedchem.5b01552 | Choline kinase alpha | 2 |
| 26700752 | 10.1021/acs.jmedchem.5b01552 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine