Compound Detail
CHEMBL4763134
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C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4763134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRBKKZYWZRWOFL-GSDLGJSISA-N |
5
Targets
5
Activities
2
Assay Types
30
PK Parameters
16
Publications
0
Known Names
Molecular Properties
667.6
MW (Da)
6.47
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.7
IC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1293231 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13352.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 26037.18 | ng.hr.mL-1 | Mus musculus |
| AUC | 13352.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 29375.28 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 53409.6 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 96137.28 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 15355.26 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 36719.1 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 2.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 2.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.1 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 4600.0 | nM | Mus musculus |
| Cmax | 4100.0 | nM | Rattus norvegicus |
| Cmax | 3800.0 | nM | Canis lupus familiaris |
| Cmax | 3900.0 | nM | Macaca fascicularis |
| F | 98.0 | % | Mus musculus |
| F | 100.0 | % | Rattus norvegicus |
| F | 90.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Macaca fascicularis |
| Fu | 0.012 | - | Homo sapiens |
| Fu | 0.016 | - | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Macaca fascicularis |
| T1/2 | 7.7 | hr | Mus musculus |
| T1/2 | 5.8 | hr | Rattus norvegicus |
| T1/2 | 28.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 2.0 | nM | 8.7 | Inverse agonist activity at RORgammat in mouse Th17 cells | 32882417 |
| Nuclear receptor ROR-gamma | EC50 | = | 30.0 | nM | 7.52 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 32882417 |
| Cytochrome P450 2C8 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of recombinant CYP2C8 (unknown origin) | 32882417 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 9200.0 | nM | 5.04 | Inverse agonist activity of PXR (unknown origin) | 32882417 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human ERG by patch clamp assay | 32882417 |
Literature References
Data from ChEMBL 36 via Core Engine