Compound Detail
CHEMBL3717681
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N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCCc3ccccn3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3717681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHNYQHWYHHGWHD-LJAQVGFWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
4.15
ALogP
7
HBA
5
HBD
174.0
PSA (Ų)
0.08
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 6.8 | 6.6 | 158.5 | 2 |
| Mas-related G protein-coupled receptor X1 CHEMBL3831323 | 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 | = | 158.49 | nM | 6.8 | Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 da... | - |
| Mas-related G-protein coupled receptor member X1 | EC50 | = | 398.11 | nM | 6.4 | Activation of human MrgX1 receptor expressed in CHOK1/HEK293 cells assessed as s... | - |
| Mas-related G protein-coupled receptor X1 | EC50 | = | 2511.89 | nM | 5.6 | Activation of rhesus monkey MrgX1 receptor expressed in NIH/3T3 cells incubated ... | - |
Data from ChEMBL 36 via Core Engine