Compound Detail
CHEMBL476516
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Basic Information
| ChEMBL ID | CHEMBL476516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSZCXAOQVBEPME-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
200.1
MW (Da)
1.95
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.01
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 8.01 | 7.0 | 9.8 | 3 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.75 | 5.75 | 1770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trace amine-associated receptor 1 | EC50 | = | 9.85 | nM | 8.01 | Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in H... | 38416116 |
| Trace amine-associated receptor 1 | EC50 | = | 66.5 | nM | 7.18 | Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in H... | 38416116 |
| Trace amine-associated receptor 1 | EC50 | = | 1540.0 | nM | 5.81 | Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA1... | 18602830 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1770.0 | nM | 5.75 | Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells | 18847250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38416116 | 10.1021/acs.jmedchem.4c00195 | Trace amine-associated receptor 1 | 4 |
| 18602830 | 10.1016/j.bmc.2008.06.009 | Trace amine-associated receptor 1 | 2 |
| - | 10.6019/CHEMBL4888484 | Plasmodium falciparum | 2 |
| 18847250 | 10.1021/jm800771x | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine