Compound Detail
CHEMBL145746
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COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL145746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMEPUSMYDLGAOV-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
7.44
ALogP
5
HBA
0
HBD
45.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.48 | 9.44 | 0.3 | 2 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.96 | 6.855 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.33 | nM | 9.48 | Binding affinity against isolated human prostate using [3H]- prazosin. | 10579843 |
| Alpha-1A adrenergic receptor | Ki | = | 0.4 | nM | 9.4 | Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1A adrenergic receptor | Ki | = | 0.97 | nM | 9.01 | Binding affinity against isolated rat prostate using [3H]- prazosin. | 10579843 |
| Alpha-1B adrenergic receptor | Ki | = | 100.0 | nM | 7.0 | Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1D adrenergic receptor | Ki | = | 110.0 | nM | 6.96 | Binding affinity against isolated human aorta using [3H]- prazosin. | 10579843 |
| Alpha-1D adrenergic receptor | Ki | = | 180.0 | nM | 6.75 | Binding affinity against Alpha-1D adrenergic receptor (recombinant human recepto... | 10579843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579843 | 10.1021/jm9902032 | Alpha-1A adrenergic receptor | 3 |
| 10579843 | 10.1021/jm9902032 | Alpha-1D adrenergic receptor | 2 |
| 10579843 | 10.1021/jm9902032 | Alpha-1B adrenergic receptor | 1 |
| 10579843 | 10.1021/jm9902032 | Adrenergic receptor alpha-2 | 1 |
| 10579843 | 10.1021/jm9902032 | Adrenergic receptor alpha-1 | 1 |
| 10579843 | 10.1021/jm9902032 | Unchecked | 1 |
| 10579843 | 10.1021/jm9902032 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine