Compound Detail
CHEMBL186655
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Basic Information
| ChEMBL ID | CHEMBL186655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHRNLIWSDINQNJ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
4.22
ALogP
4
HBA
1
HBD
40.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1.0 | nM | 9.0 | Inhibition of [3H]5-HT re-uptake in rat synaptosomes | 15341484 |
| Sodium-dependent serotonin transporter | IC50 | = | 1.0 | nM | 9.0 | inhibition of rat cerebral 5HT transporter assessed as reduction in [3H]5HT reup... | 29400967 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 5.0 | nM | 8.3 | Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed i... | 15341484 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 5.0 | nM | 8.3 | Agonist activity at human 5HT1A expressed in CHO cell membranes assessed as incr... | 29400967 |
| D(2) dopamine receptor | IC50 | = | 130.0 | nM | 6.89 | Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membrane... | 15341484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341484 | 10.1021/jm040793q | 5-hydroxytryptamine receptor 1A | 1 |
| 15341484 | 10.1021/jm040793q | Sodium-dependent serotonin transporter | 1 |
| 15341484 | 10.1021/jm040793q | D(2) dopamine receptor | 1 |
| 29400967 | 10.1021/acs.jmedchem.7b01788 | 5-hydroxytryptamine receptor 1A | 1 |
| 29400967 | 10.1021/acs.jmedchem.7b01788 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine