Compound Detail
CHEMBL238730
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Basic Information
| ChEMBL ID | CHEMBL238730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDCBVBSQNVZJSS-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
4.49
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.2 | 7.2 | 63.1 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 88.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO... | 17129726 |
| Sodium-dependent serotonin transporter | Ki | = | 63.1 | nM | 7.2 | Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes | 17129726 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 79.43 | nM | 7.1 | Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells | 17129726 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 79.43 | nM | 7.1 | Displacement of [3H]5CT from human cloned 5HT7a receptor expressed in HEK293 cel... | 17129726 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 316.23 | nM | 6.5 | Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells | 17129726 |
| D(3) dopamine receptor | Ki | = | 3981.07 | nM | 5.4 | Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in C... | 17129726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17129726 | 10.1016/j.bmcl.2006.11.031 | Rattus norvegicus | 2 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 1A | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 1B | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 1D | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | Sodium-dependent serotonin transporter | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 2A | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 2B | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 2C | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 6 | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 7 | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | Beta-1 adrenergic receptor | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | D(2) dopamine receptor | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | D(3) dopamine receptor | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine