Compound Detail
CHEMBL4776069
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O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)c(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
Basic Information
| ChEMBL ID | CHEMBL4776069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRSGHJVWWWPCST-DBJAZQRGSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
688.0
MW (Da)
6.88
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.02
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 8.02 | 7.885 | 9.6 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.383 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 9.6 | nM | 8.02 | Inverse agonist activity at Gal4-fused RORgammat (unknown origin) | 32882417 |
| Nuclear receptor ROR-gamma | EC50 | = | 18.0 | nM | 7.75 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 32882417 |
| Nuclear receptor ROR-gamma | IC50 | = | 97.0 | nM | 7.01 | General RORgamma SPA binding assay : The binding of potential ligands to RORγ is... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 97.0 | nM | 7.01 | Binding Assay : The binding of potential ligands to RORγ is measured by competit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32882417 | 10.1016/j.bmcl.2020.127521 | ADMET | 3 |
| 32882417 | 10.1016/j.bmcl.2020.127521 | Nuclear receptor ROR-gamma | 2 |
Data from ChEMBL 36 via Core Engine