Compound Detail
CHEMBL5192245
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Basic Information
| ChEMBL ID | CHEMBL5192245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBBJJBFUHAYINW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4874511 |
| Active Moiety | CHEMBL4874511 |
1
Targets
1
Activities
1
Assay Types
16
PK Parameters
7
Publications
0
Known Names
Molecular Properties
310.8
MW (Da)
3.36
ALogP
3
HBA
3
HBD
58.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.21 | 7.21 | 60.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 126.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 135.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 193.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 198.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 114.6 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 120.2 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 159.9 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 162.1 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 103.3 | nM | Rattus norvegicus |
| Cmax | 153.82 | nM | Canis lupus familiaris |
| F | 71.6 | % | Canis lupus familiaris |
| F | 65.6 | % | Rattus norvegicus |
| T1/2 | 12.9 | hr | Rattus norvegicus |
| T1/2 | 10.7 | hr | Rattus norvegicus |
| T1/2 | 9.64 | hr | Canis lupus familiaris |
| T1/2 | 9.78 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 60.92 | nM | 7.21 | Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cell... | 35360904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35360904 | 10.1021/acs.jmedchem.1c02006 | ADMET | 45 |
| 35360904 | 10.1021/acs.jmedchem.1c02006 | Oryctolagus cuniculus | 10 |
| 35360904 | 10.1021/acs.jmedchem.1c02006 | Rattus norvegicus | 6 |
| 35360904 | 10.1021/acs.jmedchem.1c02006 | Unchecked | 5 |
| 35360904 | 10.1021/acs.jmedchem.1c02006 | Beta-2 adrenergic receptor | 1 |
| 35360904 | 10.1021/acs.jmedchem.1c02006 | Beta-1 adrenergic receptor | 1 |
| 35360904 | 10.1021/acs.jmedchem.1c02006 | Trachea | 1 |
Data from ChEMBL 36 via Core Engine