Compound Detail
CHEMBL308727
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Basic Information
| ChEMBL ID | CHEMBL308727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKJFTLHXEJLBOC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
216.3
MW (Da)
2.53
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 5.95 | 5.95 | 1120.0 | 1 |
| Adrenergic receptor alpha CHEMBL2095203 | Ki | 5.58 | 5.58 | 2625.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.17 | 5.17 | 6830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 105.0 | nM | 6.98 | Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT tr... | 9632357 |
| Adrenergic receptor alpha-2 | Ki | = | 1120.0 | nM | 5.95 | Binding affinity towards Alpha-2 adrenergic receptor | 9632357 |
| Adrenergic receptor alpha | Ki | = | 2625.0 | nM | 5.58 | Binding affinity towards Alpha-1 adrenergic receptor | 9632357 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 6830.0 | nM | 5.17 | Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT tr... | 9632357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9632357 | 10.1021/jm970513p | 5-hydroxytryptamine receptor 1D | 4 |
| 9632357 | 10.1021/jm970513p | 5-hydroxytryptamine receptor 1B | 3 |
| 9632357 | 10.1021/jm970513p | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 9632357 | 10.1021/jm970513p | Adrenergic receptor alpha | 1 |
| 9632357 | 10.1021/jm970513p | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine