Compound Detail
CHEMBL4173830
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CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(=O)C(C)(C)C)CC4)cc3C(F)(F)F)c(Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4173830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSUHTCDYHNKKDP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
663.2
MW (Da)
7.83
ALogP
4
HBA
1
HBD
83.5
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 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.5 | 7.5 | 31.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 25.12 | nM | 7.6 | Inverse agonist activity at RORgammat in mouse CD positive T cells assessed as i... | 29456799 |
| Nuclear receptor ROR-gamma | IC50 | = | 31.62 | nM | 7.5 | Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed ... | 29456799 |
| Nuclear receptor ROR-gamma | IC50 | = | 31.62 | nM | 7.5 | Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed... | 29456799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29456799 | 10.1021/acsmedchemlett.7b00476 | Nuclear receptor ROR-gamma | 7 |
Data from ChEMBL 36 via Core Engine