Compound Detail
CHEMBL72107
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Basic Information
| ChEMBL ID | CHEMBL72107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWMWOFSCNNTOND-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
258.4
MW (Da)
3.49
ALogP
2
HBA
0
HBD
15.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.07 | 7.07 | 86.0 | 2 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 5.88 | 5.88 | 1320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 66.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 42.1 | % | Rattus norvegicus |
| T1/2 | 0.95 | hr | Rattus norvegicus |
| Vd | 3.974 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 86.0 | nM | 7.07 | Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT tr... | 9632357 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 86.0 | nM | 7.07 | Binding affinity towards human 5-hydroxytryptamine 1D receptor at a dose of 5 mg... | 15324890 |
| Adrenergic receptor alpha-2 | Ki | = | 1320.0 | nM | 5.88 | Binding affinity towards Alpha-2 adrenergic receptor | 9632357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15324890 | 10.1016/j.bmcl.2004.06.085 | ADMET | 4 |
| 9632357 | 10.1021/jm970513p | 5-hydroxytryptamine receptor 1B | 1 |
| 9632357 | 10.1021/jm970513p | 5-hydroxytryptamine receptor 1D | 1 |
| 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 |
| 15324890 | 10.1016/j.bmcl.2004.06.085 | 5-hydroxytryptamine receptor 1B | 1 |
| 15324890 | 10.1016/j.bmcl.2004.06.085 | 5-hydroxytryptamine receptor 1D | 1 |
| 15324890 | 10.1016/j.bmcl.2004.06.085 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine