Compound Detail
CHEMBL1494527
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CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(=O)c4ccncc4)c4ccc(OC)cc4)ccc1c23
Basic Information
| ChEMBL ID | CHEMBL1494527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFBIMODMIYPVEE-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
4.26
ALogP
6
HBA
0
HBD
96.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.1 | 6.46 | 80.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 80.0 | nM | 7.1 | Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T c... | 24704616 |
| Nuclear receptor ROR-gamma | IC50 | = | 90.0 | nM | 7.05 | Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T ce... | 24704616 |
| Nuclear receptor ROR-gamma | IC50 | = | 5880.0 | nM | 5.23 | Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to ... | 24704616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24704616 | 10.1016/j.ejmech.2014.03.065 | Nuclear receptor ROR-gamma | 5 |
Data from ChEMBL 36 via Core Engine