Compound Detail
CHEMBL3105691
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CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(C#N)c3)c(C(=O)c3ccccc3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL3105691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYLLBTUIUGVOQR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
5.49
ALogP
6
HBA
1
HBD
104.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
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 | Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown orig... | 24388993 |
| Nuclear receptor ROR-gamma | IC50 | = | 25.12 | nM | 7.6 | Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T ce... | 24388993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24388993 | 10.1016/j.bmc.2013.12.021 | Nuclear receptor ROR-gamma | 3 |
Data from ChEMBL 36 via Core Engine