Compound Detail
CHEMBL420095
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Basic Information
| ChEMBL ID | CHEMBL420095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRIRDPSOCUCGBV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
165.2
MW (Da)
0.92
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.3
Kd 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin (5-HT) receptor CHEMBL2094123 | Kd | 6.1 | 6.1 | 794.3 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 5.3 | 5.3 | 5030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin (5-HT) receptor | Kd | = | 794.33 | nM | 6.1 | Affinity against 5-hydroxytryptamine receptors in rat fundus model | 7365744 |
| Trace amine-associated receptor 1 | EC50 | = | 5030.0 | nM | 5.3 | Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA1... | 18602830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2299636 | 10.1021/jm00164a036 | Homo sapiens | 2 |
| 18602830 | 10.1016/j.bmc.2008.06.009 | Trace amine-associated receptor 1 | 2 |
| 7365744 | 10.1021/jm00177a017 | Serotonin (5-HT) receptor | 1 |
Data from ChEMBL 36 via Core Engine