Compound Detail
CHEMBL504032
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CC(=O)NC1CCN(c2ccc3c(c2)-c2nc4cc(C(=O)N5CCN(c6ccc(F)cc6)CC5)ccc4n2[C@@H](C(C)C)C(=O)N3)C1
Basic Information
| ChEMBL ID | CHEMBL504032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMYJGHFCRBPRBH-WYYRYWFOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
4.67
ALogP
7
HBA
2
HBD
102.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 | EC50 | = | 2511.89 | nM | 5.6 | Agonist activity at human MrgX1 receptor | 19230660 |
| Unchecked | EC50 | = | 2511.89 | nM | 5.6 | Agonist activity at monkey MrgX1 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 X1 | 2 |
| 19230660 | 10.1016/j.bmcl.2009.01.085 | Mas-related G-protein coupled receptor member X2 | 1 |
Data from ChEMBL 36 via Core Engine