Compound Detail
CHEMBL5865301
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CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1(CO)CC1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL5865301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCHHYTQMYLWYSE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
3.59
ALogP
6
HBA
3
HBD
124.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.4 | 7.35 | 39.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 39.8 | nM | 7.4 | FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 50.1 | nM | 7.3 | Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... | - |
Data from ChEMBL 36 via Core Engine