Compound Detail
CHEMBL495196
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CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL495196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZPSTYAGNIOCBZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.9
MW (Da)
3.29
ALogP
5
HBA
2
HBD
110.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.58 | 5.575 | 2600.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.47 | 5.385 | 3400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| Vd | 4.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | EC50 | = | 2600.0 | nM | 5.58 | Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment... | 19264481 |
| Oxysterols receptor LXR-beta | EC50 | = | 2700.0 | nM | 5.57 | Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfecte... | 19264481 |
| Oxysterols receptor LXR-alpha | EC50 | = | 3400.0 | nM | 5.47 | Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitmen... | 19264481 |
| Oxysterols receptor LXR-alpha | EC50 | = | 5000.0 | nM | 5.3 | Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfect... | 19264481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19264481 | 10.1016/j.bmcl.2009.02.039 | Rattus norvegicus | 4 |
| 19264481 | 10.1016/j.bmcl.2009.02.039 | Mus musculus | 4 |
| 19264481 | 10.1016/j.bmcl.2009.02.039 | Oxysterols receptor LXR-beta | 3 |
| 19264481 | 10.1016/j.bmcl.2009.02.039 | Oxysterols receptor LXR-alpha | 3 |
| 19264481 | 10.1016/j.bmcl.2009.02.039 | No relevant target | 1 |
| 19264481 | 10.1016/j.bmcl.2009.02.039 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine