Compound Detail
CHEMBL145411
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COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL145411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JICRZQUVMVWMQI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
8.06
ALogP
5
HBA
0
HBD
45.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.36 | 6.36 | 440.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 35.0 | uM min l-1 | Rattus norvegicus |
| AUC | 21.0 | uM min l-1 | Rattus norvegicus |
| AUC | 11.0 | uM min l-1 | Canis lupus familiaris |
| AUC | 8.0 | uM min l-1 | Canis lupus familiaris |
| F | 17.0 | % | Rattus norvegicus |
| F | 8.0 | % | Canis lupus familiaris |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.1 | nM | 10.0 | Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1B adrenergic receptor | Ki | = | 250.0 | nM | 6.6 | Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1D adrenergic receptor | Ki | = | 440.0 | nM | 6.36 | Binding affinity against Alpha-1D adrenergic receptor (recombinant human recepto... | 10579843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579843 | 10.1021/jm9902032 | Rattus norvegicus | 4 |
| 10579843 | 10.1021/jm9902032 | Canis familiaris | 3 |
| 10579843 | 10.1021/jm9902032 | ADMET | 2 |
| 10579843 | 10.1021/jm9902032 | Alpha-1A adrenergic receptor | 1 |
| 10579843 | 10.1021/jm9902032 | Alpha-1B adrenergic receptor | 1 |
| 10579843 | 10.1021/jm9902032 | Alpha-1D 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 |
Data from ChEMBL 36 via Core Engine