Compound Detail
CHEMBL5558506
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Basic Information
| ChEMBL ID | CHEMBL5558506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBVHDZOBKFZHJY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
214.3
MW (Da)
2.63
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 7.34 | 7.34 | 45.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.69 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.6128 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | EC50 | = | 2.09 | nM | 8.68 | Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha... | 38889119 |
| Alpha-1A adrenergic receptor | EC50 | = | 2.42 | nM | 8.62 | Agonist activity at alpha1A-adrenoceptor (unknown origin) expressed in HEK293T c... | 38889119 |
| Alpha-2B adrenergic receptor | EC50 | = | 45.8 | nM | 7.34 | Agonist activity at alpha2B-adrenoceptor (unknown origin) expressed in U2OS-EGFP... | 38889119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38889119 | 10.1021/acs.jmedchem.4c01239 | Unchecked | 3 |
| 38889119 | 10.1021/acs.jmedchem.4c01239 | ADMET | 2 |
| 38889119 | 10.1021/acs.jmedchem.4c01239 | Alpha-2A adrenergic receptor | 1 |
| 38889119 | 10.1021/acs.jmedchem.4c01239 | Alpha-2B adrenergic receptor | 1 |
| 38889119 | 10.1021/acs.jmedchem.4c01239 | Alpha-2C adrenergic receptor | 1 |
| 38889119 | 10.1021/acs.jmedchem.4c01239 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine