Compound Detail
CHEMBL145843
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COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL145843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QORSFUXHRJFURF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
3.31
ALogP
8
HBA
2
HBD
137.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.01 | nM | 11.0 | In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... | 10579842 |
| Alpha-1B adrenergic receptor | Ki | = | 23.0 | nM | 7.64 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579842 |
| Alpha-1D adrenergic receptor | Ki | = | 32.0 | nM | 7.5 | In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... | 10579842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579842 | 10.1021/jm990202+ | Alpha-1A adrenergic receptor | 1 |
| 10579842 | 10.1021/jm990202+ | Alpha-1B adrenergic receptor | 1 |
| 10579842 | 10.1021/jm990202+ | Alpha-1D adrenergic receptor | 1 |
| 10579842 | 10.1021/jm990202+ | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine