Compound Detail
CHEMBL3732603
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O=C(Nc1cccc([N+](=O)[O-])c1)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3732603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKPYSHUAQDVIOU-FXDYGKIASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
5.44
ALogP
5
HBA
1
HBD
84.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | IC50 | 6.54 | 6.135 | 290.0 | 2 |
| Mas-related G-protein coupled receptor member X1 CHEMBL3341575 | IC50 | 5.89 | 5.545 | 1300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 | IC50 | = | 290.0 | nM | 6.54 | Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene as... | - |
| Mas-related G-protein coupled receptor member X1 | IC50 | = | 1300.0 | nM | 5.89 | Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellul... | - |
| Mas-related G-protein coupled receptor member X1 | IC50 | = | 1850.0 | nM | 5.73 | Binding affinity to recombinant MrgX1 (unknown origin) by chromatography-based t... | - |
| Mas-related G-protein coupled receptor member X1 | IC50 | = | 6300.0 | nM | 5.2 | Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action pote... | - |
Data from ChEMBL 36 via Core Engine