Compound Detail
CHEMBL4649863
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CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(Cl)c1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4649863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHUBIAFBCJTTBS-SFHVURJKSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.1
MW (Da)
6.08
ALogP
5
HBA
2
HBD
96.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Kd 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.19 | 8.19 | 6.5 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.8 | 7.065 | 15.7 | 2 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 4.85 | 4.85 | 14090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 6.5 | nM | 8.19 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 15.7 | nM | 7.8 | Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 470.0 | nM | 6.33 | Inverse agonist activity at RORgammat in human whole blood assessed as reduction... | 32334912 |
| Nuclear receptor ROR-beta | Kd | = | 14090.0 | nM | 4.85 | Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b... | 32334912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-gamma | 4 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | No relevant target | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-beta | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine