Compound Detail
CHEMBL138872
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Basic Information
| ChEMBL ID | CHEMBL138872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZAJUYTXYOUREN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
6
PK Parameters
16
Publications
0
Known Names
Molecular Properties
304.5
MW (Da)
2.92
ALogP
4
HBA
1
HBD
28.4
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.52
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21265.0 | ng ml kg-1 | Rattus norvegicus |
| CL | 74.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1767.06 | nM | Rattus norvegicus |
| F | 51.1 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| Vd | 8.613 | 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 | EC50 | = | 0.3 | nM | 9.52 | Ability to inhibit forskolin-stimulated adenylate cyclase activity in Chinese ha... | 14643336 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... | 14643336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643336 | 10.1016/j.bmcl.2003.09.025 | Rattus norvegicus | 7 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | 5-hydroxytryptamine receptor 1D | 5 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | Homo sapiens | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | 5-hydroxytryptamine receptor 1B | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | 5-hydroxytryptamine receptor 1A | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | 5-hydroxytryptamine receptor 2A | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | 5-hydroxytryptamine receptor 2C | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | 5-hydroxytryptamine receptor 6 | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | 5-hydroxytryptamine receptor 7 | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | Adrenergic receptor alpha-1 | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | D(1A) dopamine receptor | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | D(2) dopamine receptor | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | D(3) dopamine receptor | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | D(4) dopamine receptor | 1 |
| 14643336 | 10.1016/j.bmcl.2003.09.025 | D(1B) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine