Compound Detail
CHEMBL5184300
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C[C@@H](C(=O)Nc1cnc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
Basic Information
| ChEMBL ID | CHEMBL5184300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOCITXUZOXOHLH-WMLDXEAASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.4
MW (Da)
3.63
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X2 CHEMBL5849 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X2 | IC50 | = | 2.512 | nM | 8.6 | Antagonist activity at human MRGPRX2 expressed in HEK293 cells co-expressing mou... | 35928854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35928854 | 10.1021/acsmedchemlett.2c00262 | Mas-related G-protein coupled receptor member X2 | 1 |
Data from ChEMBL 36 via Core Engine