Compound Detail
CHEMBL2441621
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Basic Information
| ChEMBL ID | CHEMBL2441621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGSWRHKBLLDUHO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
213.3
MW (Da)
1.64
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.46
Ki 1 meas. best 3.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 6.46 | 6.46 | 348.3 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Kd | 3.31 | 3.31 | 487000.0 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Ki | 3.16 | 3.16 | 697000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 348.3 | nM | 6.46 | Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ... | 24454993 |
| Neutrophil cytosol factor 1 | Kd | = | 487000.0 | nM | 3.31 | Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B doma... | 31922756 |
| Neutrophil cytosol factor 1 | Ki | = | 697000.0 | nM | 3.16 | Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 t... | 31922756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31922756 | 10.1021/acs.jmedchem.9b01492 | Neutrophil cytosol factor 1 | 2 |
| 24454993 | 10.1021/ml400312j | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine