Compound Detail
CHEMBL1947151
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C[C@@H](NCc1ccccc1-c1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1947151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUHRBFJHZFLLAI-JOCHJYFZSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
6.19
ALogP
5
HBA
4
HBD
77.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.6
IC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 9.6 | 9.6 | 0.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 15.0 | hr | Rattus norvegicus |
| Vd | 22.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.2512 | nM | 9.6 | Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reducti... | 22079756 |
| Beta-2 adrenergic receptor | IC50 | = | 0.7943 | nM | 9.1 | Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenocept... | 22079756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Beta-2 adrenergic receptor | 3 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Rattus norvegicus | 3 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine