Compound Detail
CHEMBL444612
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Basic Information
| ChEMBL ID | CHEMBL444612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPWUTEXLVPDNEA-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
3.19
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.84
EC50 2 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.84 | 6.84 | 145.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.59 | 6.59 | 256.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | EC50 | 4.47 | 4.47 | 33900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 145.0 | nM | 6.84 | Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine... | 11101361 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 210.0 | nM | 6.68 | Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine... | 11101361 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 256.0 | nM | 6.59 | Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytrypt... | 11101361 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 3700.0 | nM | 5.43 | EC50 for inhibition of 50 uM forskolin-stimulated cAMP accumulation against 5-hy... | 11101361 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 33900.0 | nM | 4.47 | 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