Compound Detail
CHEMBL3716029
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Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(Oc5ccccc5)c3)n4[C@@H](CCCNC(=N)N)C(N)=O)CC2C)c1
Basic Information
| ChEMBL ID | CHEMBL3716029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQVCYLRXNFFGEG-BFZOCEIISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
5.44
ALogP
7
HBA
4
HBD
155.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 7.6 | 6.9 | 25.1 | 2 |
| Mas-related G protein-coupled receptor X1 CHEMBL3831323 | EC50 | 5.8 | 5.8 | 1584.9 | 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 | = | 25.12 | nM | 7.6 | Activation of human MrgX1 receptor expressed in CHOK1/HEK293 cells assessed as s... | - |
| Mas-related G-protein coupled receptor member X1 | EC50 | = | 630.96 | nM | 6.2 | Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 da... | - |
| Mas-related G protein-coupled receptor X1 | EC50 | = | 1584.89 | nM | 5.8 | Activation of rhesus monkey MrgX1 receptor expressed in NIH/3T3 cells incubated ... | - |
Data from ChEMBL 36 via Core Engine