Compound Detail
CHEMBL27025
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Basic Information
| ChEMBL ID | CHEMBL27025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFERGYRFFJXSGI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
3.03
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.35
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 7.35 | 7.35 | 44.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.19 | 7.18 | 64.6 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor | Ki | = | 44.77 | nM | 7.35 | Binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]-ketanserin as... | 8258822 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 64.57 | nM | 7.19 | Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as ... | 8258822 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 67.61 | nM | 7.17 | Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... | 8568799 |
| Sodium-dependent serotonin transporter | IC50 | = | 160.0 | nM | 6.8 | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells | 17391962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258822 | 10.1021/jm00077a003 | 5-hydroxytryptamine receptor 1A | 1 |
| 8258822 | 10.1021/jm00077a003 | Serotonin 2 (5-HT2) receptor | 1 |
| 8568799 | 10.1021/jm950410b | 5-hydroxytryptamine receptor 1A | 1 |
| 17391962 | 10.1016/j.bmcl.2007.03.040 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine