Compound Detail
CHEMBL4741799
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Cc1cc2c(cc1C(F)(C(F)(F)F)C(F)(F)F)CC[C@H]1N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4741799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFVKCNIIMDQMAG-BKNJMBQISA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
667.6
MW (Da)
6.53
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.55
IC50 2 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 8.55 | 7.975 | 2.8 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 2.8 | nM | 8.55 | Inverse agonist activity at Gal4-fused RORgammat (unknown origin) | 32882417 |
| Nuclear receptor ROR-gamma | EC50 | = | 40.0 | nM | 7.4 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 32882417 |
| Nuclear receptor ROR-gamma | IC50 | = | 205.0 | nM | 6.69 | General RORgamma SPA binding assay : The binding of potential ligands to RORγ is... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 205.0 | nM | 6.69 | 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