Compound Detail
CHEMBL28178
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Basic Information
| ChEMBL ID | CHEMBL28178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLPNNGLJLMTUHN-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
2.92
ALogP
4
HBA
1
HBD
32.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Ki 1 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.73 | 7.73 | 18.6 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 18.62 | nM | 7.73 | Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... | 8568799 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 21.0 | nM | 7.68 | Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using ... | 2374139 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 37.0 | nM | 7.43 | Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor | 2374139 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 190.0 | nM | 6.72 | Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1... | 2374139 |
| 5-hydroxytryptamine receptor 2C | IC50 | = | 10000.0 | nM | 5.0 | Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1... | 2374139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2374139 | 10.1021/jm00170a007 | 5-hydroxytryptamine receptor 1A | 1 |
| 2374139 | 10.1021/jm00170a007 | 5-hydroxytryptamine receptor 1B | 1 |
| 2374139 | 10.1021/jm00170a007 | 5-hydroxytryptamine receptor 2C | 1 |
| 2374139 | 10.1021/jm00170a007 | 5-hydroxytryptamine receptor 1D | 1 |
| 2374139 | 10.1021/jm00170a007 | Serotonin 2 (5-HT2) receptor | 1 |
| 8568799 | 10.1021/jm950410b | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine