Compound Detail
CHEMBL361729
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Basic Information
| ChEMBL ID | CHEMBL361729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQQRKPXQTFWJHH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
334.5
MW (Da)
5.06
ALogP
2
HBA
0
HBD
15.6
PSA (Ų)
0.76
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.52
EC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 6.11 | 6.11 | 780.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.73 | 5.73 | 1862.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.3 | % | Rattus norvegicus |
| T1/2 | 1.642 | hr | Rattus norvegicus |
| Vd | 7.278 | 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 | = | 30.0 | nM | 7.52 | Binding affinity towards human 5-hydroxytryptamine 1D receptor | 15324890 |
| Oryctolagus cuniculus | EC50 | = | 780.0 | nM | 6.11 | Agonistic activity tested in isolated rabbit saphenous vein | 15324890 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1862.0 | nM | 5.73 | 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 | Oryctolagus cuniculus | 2 |
| 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 | Muscarinic acetylcholine receptor M4 | 1 |
Data from ChEMBL 36 via Core Engine