Compound Detail
CHEMBL145278
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COC(=O)C1=C(C)N=C(C)N(CCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL145278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQPITIPYGHBCQW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
5.17
ALogP
7
HBA
0
HBD
71.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 3.6 | nM | 8.44 | Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1B adrenergic receptor | Ki | = | 440.0 | nM | 6.36 | Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1D adrenergic receptor | Ki | = | 610.0 | nM | 6.21 | 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 | 1 |
| 10579843 | 10.1021/jm9902032 | Alpha-1B adrenergic receptor | 1 |
| 10579843 | 10.1021/jm9902032 | Alpha-1D adrenergic receptor | 1 |
| 10579843 | 10.1021/jm9902032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine