Compound Detail
CHEMBL299914
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Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL299914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQCNBRHPDWAEHY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
5.60
ALogP
4
HBA
0
HBD
64.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 18.0 | % | Rattus norvegicus |
| F | 8.0 | % | Canis lupus familiaris |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 1.3 | 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 | = | 1.7 | nM | 8.77 | In vitro binding affinity towards cloned human Alpha-1A 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 |
| Alpha-1B adrenergic receptor | Ki | = | 1900.0 | nM | 5.72 | In vitro binding affinity towards cloned human Alpha-1B 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