Compound Detail
CHEMBL361470
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Basic Information
| ChEMBL ID | CHEMBL361470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYZPKVPIILDSSN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
258.4
MW (Da)
3.54
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.35 | 5.35 | 4435.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.9 | % | Rattus norvegicus |
| T1/2 | 1.03 | hr | Rattus norvegicus |
| Vd | 1.24 | 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 | = | 33.0 | nM | 7.48 | Binding affinity towards human 5-hydroxytryptamine 1D receptor | 15324890 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 4435.0 | nM | 5.35 | Binding affinity towards human 5-hydroxytryptamine 1B receptor | 15324890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15324890 | 10.1016/j.bmcl.2004.06.085 | ADMET | 4 |
| 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