Compound Detail
CHEMBL3580901
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Basic Information
| ChEMBL ID | CHEMBL3580901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAPSVLRSTQCAHQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
2.20
ALogP
3
HBA
2
HBD
61.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.77
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trace amine-associated receptor 1 CHEMBL4908 | EC50 | 5.77 | 5.77 | 1700.0 | 2 |
| Heart CHEMBL613629 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trace amine-associated receptor 1 | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at mouse TAAR1 expressed in HEK293 cells coexpressing cAMP BRET... | 26010728 |
| Trace amine-associated receptor 1 | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at mouse TAAR1 | 27731647 |
| Heart | IC50 | = | 34000.0 | nM | 4.47 | Reduction in cardiac out put in male Wistar rat heart assessed as aortic and cor... | 26010728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26010728 | 10.1021/acs.jmedchem.5b00526 | Trace amine-associated receptor 1 | 2 |
| 26010728 | 10.1021/acs.jmedchem.5b00526 | Mus musculus | 1 |
| 26010728 | 10.1021/acs.jmedchem.5b00526 | Heart | 1 |
| 27731647 | 10.1021/acs.jmedchem.6b01092 | Trace amine-associated receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine