Compound Detail
CHEMBL4518194
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O=C(O)C12CC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(C1)C2
Basic Information
| ChEMBL ID | CHEMBL4518194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCOSISKXMJHFPP-ZSAXZHEQSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
637.5
MW (Da)
5.59
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 16.0 | nM | 7.8 | General RORgamma SPA binding assay : The binding of potential ligands to RORγ is... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 16.0 | nM | 7.8 | Binding Assay : The binding of potential ligands to RORγ is measured by competit... | - |
| Nuclear receptor ROR-gamma | EC50 | = | 150.0 | nM | 6.82 | Inverse agonist activity at full length human RORgammat expressed in human Jurka... | 31638797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31638797 | 10.1021/acs.jmedchem.9b01369 | ADMET | 3 |
| 31638797 | 10.1021/acs.jmedchem.9b01369 | Nuclear receptor ROR-gamma | 2 |
| 31638797 | 10.1021/acs.jmedchem.9b01369 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 31638797 | 10.1021/acs.jmedchem.9b01369 | Nuclear receptor ROR-alpha | 1 |
| 31638797 | 10.1021/acs.jmedchem.9b01369 | Nuclear receptor ROR-beta | 1 |
| 31638797 | 10.1021/acs.jmedchem.9b01369 | Oxysterols receptor LXR-alpha | 1 |
| 31638797 | 10.1021/acs.jmedchem.9b01369 | Oxysterols receptor LXR-beta | 1 |
Data from ChEMBL 36 via Core Engine