Compound Detail
CHEMBL4789047
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Basic Information
| ChEMBL ID | CHEMBL4789047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNRANURXPKRRKP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.52
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.1
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.55 | 28340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | Ki | = | 800.0 | nM | 6.1 | Binding affinity to beta1 adrenoceptor (unknown origin) | 33434430 |
| Beta-2 adrenergic receptor | Ki | = | 1300.0 | nM | 5.89 | Binding affinity to beta2 adrenoceptor (unknown origin) | 33434430 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2100.0 | nM | 5.68 | Binding affinity to 5HT1A receptor (unknown origin) | 33434430 |
| Unchecked | IC50 | = | 28340.0 | nM | 4.55 | Induction of mitotic arrest in human multiple myeloma cells | 34974338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33434430 | 10.1021/acs.jmedchem.0c01450 | Unchecked | 8 |
| 33434430 | 10.1021/acs.jmedchem.0c01450 | Beta-1 adrenergic receptor | 1 |
| 33434430 | 10.1021/acs.jmedchem.0c01450 | Beta-2 adrenergic receptor | 1 |
| 33434430 | 10.1021/acs.jmedchem.0c01450 | 5-hydroxytryptamine receptor 1A | 1 |
| 33434430 | 10.1021/acs.jmedchem.0c01450 | Mus musculus | 1 |
| 34974338 | 10.1016/j.ejmech.2021.114053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine