Compound Detail
CHEMBL267336
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COc1ccc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1S(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL267336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYXYFVWLDFTBIK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
4.64
ALogP
7
HBA
1
HBD
107.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.6 | 7.6 | 25.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.86 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 4.9 | hr | - |
| T1/2 | 4.2 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.1995 | nM | 9.7 | Binding affinity was tested on human Alpha-1A adrenergic receptor | 9135028 |
| Alpha-1B adrenergic receptor | Ki | = | 15.85 | nM | 7.8 | Binding affinity was tested on human Alpha-1B adrenergic receptor | 9135028 |
| Alpha-1D adrenergic receptor | Ki | = | 25.12 | nM | 7.6 | Binding affinity was tested on human Alpha-1D adrenergic receptor | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083469 | 10.1021/jm960702s | Canis familiaris | 4 |
| 9135028 | 10.1021/jm960697s | Canis familiaris | 2 |
| 9083469 | 10.1021/jm960702s | ADMET | 2 |
| 9135028 | 10.1021/jm960697s | Alpha-1A adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1B adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1D adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine