Compound Detail
CHEMBL3105671
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CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3cccc(F)c3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL3105671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXPNMHPZWJXACX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.0
MW (Da)
6.41
ALogP
5
HBA
1
HBD
80.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.9
Ki 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | Ki | 7.5 | 7.5 | 31.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 47.6 | nM | Mus musculus |
| F | 4.5 | % | Mus musculus |
| T1/2 | 0.65 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 12.59 | nM | 7.9 | Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown orig... | 24388993 |
| Nuclear receptor ROR-gamma | IC50 | = | 15.85 | nM | 7.8 | Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T ce... | 24388993 |
| Nuclear receptor ROR-gamma | Ki | = | 31.62 | nM | 7.5 | Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand b... | 24388993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24388993 | 10.1016/j.bmc.2013.12.021 | Mus musculus | 7 |
| 24388993 | 10.1016/j.bmc.2013.12.021 | Nuclear receptor ROR-gamma | 5 |
Data from ChEMBL 36 via Core Engine