Compound Detail
CHEMBL3971078
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Basic Information
| ChEMBL ID | CHEMBL3971078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRDZJBHIGBDKAF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3990648 |
| Active Moiety | CHEMBL3990648 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.53
ALogP
5
HBA
0
HBD
34.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.54 | 7.54 | 28.5 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.05 | 6.05 | 893.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i... | 27692547 |
| Adrenergic receptor alpha-1 | Ki | = | 28.5 | nM | 7.54 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat brain cerebr... | 27692547 |
| Adrenergic receptor alpha-2 | Ki | = | 893.0 | nM | 6.05 | Displacement of [3H]clonidine from alpha2 adrenergic receptor in rat brain cereb... | 27692547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27692547 | 10.1016/j.bmcl.2016.09.037 | Rattus norvegicus | 10 |
| 27692547 | 10.1016/j.bmcl.2016.09.037 | Adrenergic receptor alpha-1 | 3 |
| 27692547 | 10.1016/j.bmcl.2016.09.037 | Molecular identity unknown | 3 |
| 27692547 | 10.1016/j.bmcl.2016.09.037 | Mus musculus | 2 |
| 27692547 | 10.1016/j.bmcl.2016.09.037 | Adrenergic receptor alpha-2 | 1 |
| 27692547 | 10.1016/j.bmcl.2016.09.037 | Beta-1 adrenergic receptor | 1 |
| 27692547 | 10.1016/j.bmcl.2016.09.037 | Unchecked | 1 |
| 27692547 | 10.1016/j.bmcl.2016.09.037 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine