Compound Detail
CHEMBL4476294
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Basic Information
| ChEMBL ID | CHEMBL4476294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEVQGJKCQNMIHY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
4.67
ALogP
4
HBA
1
HBD
35.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 8.66 | 8.66 | 2.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 396900.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.05833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1.1 | nM | 8.96 | Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]sero... | 31627993 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in... | 31627993 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO ce... | 31627993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31627993 | 10.1016/j.bmcl.2019.126703 | ADMET | 2 |
| 31627993 | 10.1016/j.bmcl.2019.126703 | 5-hydroxytryptamine receptor 1A | 1 |
| 31627993 | 10.1016/j.bmcl.2019.126703 | 5-hydroxytryptamine receptor 7 | 1 |
| 31627993 | 10.1016/j.bmcl.2019.126703 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine