Compound Detail
CHEMBL4761772
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CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4761772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZUVTKBHDNIOHD-MIZPHKNDSA-N |
9
Targets
13
Activities
2
Assay Types
23
PK Parameters
16
Publications
0
Known Names
Molecular Properties
599.5
MW (Da)
5.40
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.22
EC50 5 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1293231 | EC50 | 8.57 | 8.57 | 2.7 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 8.44 | 7.86 | 3.6 | 4 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19904.73 | ng.hr.mL-1 | Mus musculus |
| AUC | 10192.18 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 35852.49 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 10791.72 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 3.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 4.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.7 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 2200.0 | nM | Mus musculus |
| Cmax | 1000.0 | nM | Rattus norvegicus |
| Cmax | 1300.0 | nM | Canis lupus familiaris |
| Cmax | 1100.0 | nM | Macaca fascicularis |
| F | 100.0 | % | Mus musculus |
| F | 65.0 | % | Rattus norvegicus |
| F | 83.0 | % | Canis lupus familiaris |
| F | 75.0 | % | Macaca fascicularis |
| Fu | 0.005 | - | Homo sapiens |
| Fu | 0.006 | - | 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 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine