Compound Detail
CHEMBL3605082
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CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3C(F)(F)F)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL3605082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIHPSSVWDAHNAW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
6.60
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.8 | 7.45 | 15.8 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.36 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 15.85 | nM | 7.8 | Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed ... | 26277758 |
| Nuclear receptor ROR-gamma | IC50 | = | 79.43 | nM | 7.1 | Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed ... | 26277758 |
| Nuclear receptor ROR-gamma | IC50 | = | 1000.0 | nM | 6.0 | Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition... | 26277758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26277758 | 10.1016/j.bmc.2015.07.068 | Nuclear receptor ROR-gamma | 5 |
| 26277758 | 10.1016/j.bmc.2015.07.068 | Liver | 1 |
Data from ChEMBL 36 via Core Engine