Compound Detail
CHEMBL59590
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Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL59590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJFCVNFWRHPKPL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.7
MW (Da)
4.91
ALogP
4
HBA
2
HBD
76.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | - | 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 | = | 2.0 | nM | 8.7 | In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor | 11459670 |
| Alpha-1B adrenergic receptor | Ki | = | 570.0 | nM | 6.24 | In vitro binding affinity towards cloned human Alpha-1B adrenergic receptor | 11459670 |
| Alpha-1D adrenergic receptor | Ki | = | 1500.0 | nM | 5.82 | In vitro binding affinity towards cloned human Alpha-1D adrenergic receptor | 11459670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11459670 | 10.1016/s0960-894x(01)00320-1 | Rattus norvegicus | 2 |
| 11459670 | 10.1016/s0960-894x(01)00320-1 | Canis familiaris | 2 |
| 11459670 | 10.1016/s0960-894x(01)00320-1 | Alpha-1A adrenergic receptor | 1 |
| 11459670 | 10.1016/s0960-894x(01)00320-1 | Alpha-1B adrenergic receptor | 1 |
| 11459670 | 10.1016/s0960-894x(01)00320-1 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine