Compound Detail
CHEMBL59030
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O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL59030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAXSRXHZFIBFMI-UHFFFAOYSA-N |
13
Targets
75
Activities
4
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
582.1
MW (Da)
8.09
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 54 meas. best 9.64
IC50 17 meas. best 8.1
Ki 3 meas. best 8.66
Kd 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 9.64 | 9.64 | 0.2 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 8.66 | 8.66 | 2.2 | 2 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 8.4 | 7.2118 | 4.0 | 22 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.1 | 7.772 | 7.9 | 5 |
| THP-1 CHEMBL614245 | EC50 | 8.0 | 7.4675 | 10.0 | 4 |
| THP-1 CHEMBL614245 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.7 | 7.235 | 20.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.66 | 6.603 | 22.0 | 20 |
| RAW264.7 CHEMBL612557 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 6.42 | 30.0 | 2 |
| Mus musculus CHEMBL375 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.0 | 6.9075 | 100.0 | 4 |
| HepG2 CHEMBL395 | EC50 | 6.68 | 6.19 | 210.0 | 2 |
| Schistosoma mansoni CHEMBL612893 | IC50 | 5.7 | 5.69 | 2000.0 | 2 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.44 | 5.44 | 3650.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Kd | 5.16 | 5.16 | 6970.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.56 | 4.56 | 27710.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2.0 | uM.hr.Kg/mg | Mus musculus |
| AUC | 1867.0 | ng/g.hr | Mus musculus |
| AUC | 8853.0 | ng/g.hr | Mus musculus |
| CL | 8.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 21819.06 | nM | Mus musculus |
| F | 70.0 | % | - |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 3.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine