Compound Detail
CHEMBL145752
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CCC1=C(C(=O)NC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL145752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYNUTROASKYRGA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
3.38
ALogP
8
HBA
3
HBD
163.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.86 | 6.86 | 139.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.4 | 6.4 | 398.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1.2 | nM | 8.92 | In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... | 10579840 |
| Alpha-1B adrenergic receptor | Ki | = | 139.0 | nM | 6.86 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579840 |
| Alpha-1D adrenergic receptor | Ki | = | 398.0 | nM | 6.4 | In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... | 10579840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579840 | 10.1021/jm990200p | Alpha-1A adrenergic receptor | 1 |
| 10579840 | 10.1021/jm990200p | Alpha-1B adrenergic receptor | 1 |
| 10579840 | 10.1021/jm990200p | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine