Compound Detail
CHEMBL1079065
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Basic Information
| ChEMBL ID | CHEMBL1079065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTHBZKNEJJJYGF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.99
ALogP
6
HBA
1
HBD
58.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.01 | 7.01 | 97.7 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.86 | 6.86 | 138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 97.72 | nM | 7.01 | Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa... | 20185311 |
| Alpha-1B adrenergic receptor | Ki | = | 138.04 | nM | 6.86 | Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed i... | 20185311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20185311 | 10.1016/j.bmcl.2010.01.030 | Alpha-1A adrenergic receptor | 1 |
| 20185311 | 10.1016/j.bmcl.2010.01.030 | Alpha-1B adrenergic receptor | 1 |
| 20185311 | 10.1016/j.bmcl.2010.01.030 | Alpha-1D adrenergic receptor | 1 |
| 20185311 | 10.1016/j.bmcl.2010.01.030 | 5-hydroxytryptamine receptor 1A | 1 |
| 20185311 | 10.1016/j.bmcl.2010.01.030 | Vas deferens | 1 |
| 20185311 | 10.1016/j.bmcl.2010.01.030 | Spleen | 1 |
| 20185311 | 10.1016/j.bmcl.2010.01.030 | Thoracic aorta | 1 |
| 20185311 | 10.1016/j.bmcl.2010.01.030 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine