Compound Detail
CHEMBL3985591
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Cc1nc(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)cc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3985591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGGSXCWSHVYVMA-HXUWFJFHSA-N |
5
Targets
7
Activities
3
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.11
ALogP
7
HBA
0
HBD
81.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
EC50 2 meas. best 7.75
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.14 | 7.14 | 72.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.3 | 5.3 | 5043.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.8 | 4.8 | 15750.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
| 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 | = | 3.0 | nM | 8.52 | Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin) | 27599745 |
| Oxysterols receptor LXR-beta | EC50 | = | 18.0 | nM | 7.75 | Agonist activity at LXRbeta LBD (unknown origin) fused with Gal4-DNA binding dom... | 27599745 |
| Oxysterols receptor LXR-alpha | Ki | = | 32.0 | nM | 7.5 | Displacement of radiolabeled T0901317 from LXRalpha LBD (unknown origin) | 27599745 |
| Oxysterols receptor LXR-alpha | EC50 | = | 72.0 | nM | 7.14 | Agonist activity at LXRalpha LBD (unknown origin) fused with Gal4-DNA binding do... | 27599745 |
| Cytochrome P450 2C9 | IC50 | = | 5043.0 | nM | 5.3 | Inhibition of CYP2C9 (unknown origin) | 27599745 |
| Cytochrome P450 2D6 | IC50 | = | 15750.0 | nM | 4.8 | Inhibition of CYP2D6 (unknown origin) | 27599745 |
| Cytochrome P450 3A4 | IC50 | = | 21100.0 | nM | 4.68 | Inhibition of CYP3A4 (unknown origin) | 27599745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27599745 | 10.1016/j.bmcl.2016.08.089 | ADMET | 7 |
| 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 | 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 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Mus musculus | 1 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Rattus norvegicus | 1 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine