Compound Detail
CHEMBL3199120
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Basic Information
| ChEMBL ID | CHEMBL3199120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQILUGFUDMJLIX-NTUHNPAUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
249.4
MW (Da)
2.74
ALogP
3
HBA
2
HBD
40.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trace amine-associated receptor 1 CHEMBL5857 | IC50 | 5.58 | 5.58 | 2599.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.55 | 4.55 | 28070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trace amine-associated receptor 1 | IC50 | = | 2599.0 | nM | 5.58 | PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... | - |
| No relevant target | IC50 | = | 28070.0 | nM | 4.55 | PubChem BioAssay. Counterscreen for antagonists of the human trace amine associa... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29259741 | 10.1021/acsmedchemlett.7b00313 | Cystathionine gamma-lyase | 1 |
Data from ChEMBL 36 via Core Engine