Compound Detail
CHEMBL4577544
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Basic Information
| ChEMBL ID | CHEMBL4577544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYNRAFPHCBCEFW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
4.73
ALogP
5
HBA
0
HBD
33.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.35 | 6.35 | 446.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 5.64 | 5.64 | 2274.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 4.27 | nM | 8.37 | Displacement of [3H]-DTG from sigma2 receptor in rat brain membranes after 120 m... | 30685525 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 250.0 | nM | 6.6 | Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain membranes after ... | 30685525 |
| Sodium-dependent serotonin transporter | Ki | = | 446.0 | nM | 6.35 | Displacement of [3H]paroxetine from serotonin transporter in rat brainstem membr... | 30685525 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2274.0 | nM | 5.64 | Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain membranes ... | 30685525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Unchecked | 2 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Sigma intracellular receptor 2 | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | 5-hydroxytryptamine receptor 2A | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Sodium-dependent dopamine transporter | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Sodium-dependent serotonin transporter | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | D(2) dopamine receptor | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Glutamate NMDA receptor | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine