Compound Detail
CHEMBL1088072
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Basic Information
| ChEMBL ID | CHEMBL1088072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKCXYNCLHSMBJV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.53
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.38 | 7.38 | 41.7 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 7.943 | nM | 8.1 | Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa... | 20185311 |
| Alpha-1B adrenergic receptor | Ki | = | 41.69 | nM | 7.38 | Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed i... | 20185311 |
| Alpha-1A adrenergic receptor | Ki | = | 48.98 | nM | 7.31 | Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in... | 20185311 |
| Alpha-1D adrenergic receptor | Ki | = | 50.12 | nM | 7.3 | Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed i... | 20185311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20185311 | 10.1016/j.bmcl.2010.01.030 | 5-hydroxytryptamine receptor 1A | 3 |
| 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 | 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