Compound Detail
CHEMBL144534
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COCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCN1CCC(C#N)(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL144534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPTPYTCKPRTUIS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
5.54
ALogP
7
HBA
0
HBD
78.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.4 | nM | 9.4 | Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1B adrenergic receptor | Ki | = | 310.0 | nM | 6.51 | Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1D adrenergic receptor | Ki | = | 480.0 | nM | 6.32 | 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