Compound Detail
CHEMBL5665418
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CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@@]2(O)[C@@H](O)C=C[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL5665418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMLQNGTVSVONJR-JBSZFOKHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
-1.92
ALogP
10
HBA
6
HBD
169.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X2 CHEMBL5849 | EC50 | 4.56 | 4.555 | 27542.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X2 | EC50 | = | 27542.29 | nM | 4.56 | Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as... | 28288109 |
| Mas-related G-protein coupled receptor member X2 | EC50 | = | 28000.0 | nM | 4.55 | Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as... | 28288109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28288109 | 10.1038/nchembio.2334 | Mas-related G-protein coupled receptor member X2 | 5 |
Data from ChEMBL 36 via Core Engine