Compound Detail
CHEMBL502480
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CC(C)[C@H]1C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21
Basic Information
| ChEMBL ID | CHEMBL502480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWGBZQIJWXMOED-UMSFTDKQSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
5.34
ALogP
7
HBA
1
HBD
77.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
| Mas-related G-protein coupled receptor member X2 CHEMBL5849 | EC50 | 6.4 | 6.4 | 398.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at monkey MrgX2 receptor | 19230660 |
| Mas-related G-protein coupled receptor member X2 | EC50 | = | 398.11 | nM | 6.4 | Agonist activity at human MrgX2 receptor | 19230660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19230660 | 10.1016/j.bmcl.2009.01.085 | Unchecked | 3 |
| 19230660 | 10.1016/j.bmcl.2009.01.085 | Mas-related G-protein coupled receptor member X2 | 2 |
| 19230660 | 10.1016/j.bmcl.2009.01.085 | Mas-related G-protein coupled receptor member X1 | 2 |
| 19230660 | 10.1016/j.bmcl.2009.01.085 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine