Compound Detail
CHEMBL342986
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Basic Information
| ChEMBL ID | CHEMBL342986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGDVJQQWCDDEPP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
3.06
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
EC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | EC50 | 5.62 | 5.62 | 2390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.7 | nM | 8.77 | Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytrypt... | 11101361 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 16.0 | nM | 7.8 | Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine... | 11101361 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 22.0 | nM | 7.66 | EC50 for inhibition of 50 uM forskolin-stimulated cAMP accumulation against 5-hy... | 11101361 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 42.0 | nM | 7.38 | Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine... | 11101361 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 2390.0 | nM | 5.62 | Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytry... | 11101361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11101361 | 10.1021/jm000339w | 5-hydroxytryptamine receptor 1A | 3 |
| 11101361 | 10.1021/jm000339w | 5-hydroxytryptamine receptor 2A | 3 |
| 11101361 | 10.1021/jm000339w | Rattus norvegicus | 2 |
| 11101361 | 10.1021/jm000339w | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine