Compound Detail
CHEMBL459061
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Basic Information
| ChEMBL ID | CHEMBL459061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJKPESIJLFZXDW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
5.87
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.2 | mL.min-1.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 | = | 1.0 | nM | 9.0 | Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells | 19071020 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.995 | nM | 8.7 | Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells | 19071020 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.981 | nM | 8.4 | Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells | 19071020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1A | 2 |
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1B | 2 |
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1D | 2 |
| 19071020 | 10.1016/j.bmcl.2008.11.052 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine