Compound Detail
CHEMBL3978980
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CC(C)[C@@H]1c2nn(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2CN1c1ncc(CO)c(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3978980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFGCUOYYZKNQLX-LJQANCHMSA-N |
5
Targets
7
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
2.79
ALogP
9
HBA
2
HBD
121.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.31
EC50 2 meas. best 7.44
Ki 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.67 | 6.67 | 214.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.31 | 6.31 | 493.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.11 | 5.11 | 7750.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | Ki | = | 6.0 | nM | 8.22 | Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin) | 27599745 |
| Oxysterols receptor LXR-beta | EC50 | = | 36.0 | nM | 7.44 | Agonist activity at LXRbeta LBD (unknown origin) fused with Gal4-DNA binding dom... | 27599745 |
| Oxysterols receptor LXR-alpha | Ki | = | 71.0 | nM | 7.15 | Displacement of radiolabeled T0901317 from LXRalpha LBD (unknown origin) | 27599745 |
| Oxysterols receptor LXR-alpha | EC50 | = | 214.0 | nM | 6.67 | Agonist activity at LXRalpha LBD (unknown origin) fused with Gal4-DNA binding do... | 27599745 |
| Cytochrome P450 2C9 | IC50 | = | 493.0 | nM | 6.31 | Inhibition of CYP2C9 (unknown origin) | 27599745 |
| Cytochrome P450 3A4 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of CYP3A4 (unknown origin) | 27599745 |
| Cytochrome P450 2D6 | IC50 | = | 7750.0 | nM | 5.11 | Inhibition of CYP2D6 (unknown origin) | 27599745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Oxysterols receptor LXR-alpha | 3 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Oxysterols receptor LXR-beta | 3 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | ADMET | 2 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Cytochrome P450 3A4 | 1 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Cytochrome P450 2D6 | 1 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine