Compound Detail
CHEMBL5806825
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COC1(CC(=O)N2Cc3cc(S(=O)(=O)CC4CC4)ccc3C2C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5806825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBADGIYXWFABFU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
634.6
MW (Da)
4.77
ALogP
6
HBA
2
HBD
113.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.7 | 7.3 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 20.0 | nM | 7.7 | FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 126.0 | nM | 6.9 | Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... | - |
Data from ChEMBL 36 via Core Engine