Compound Detail
CHEMBL3960606
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL3960606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVVMBZVHNIYCQS-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.0
MW (Da)
4.91
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.05
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 8.05 | 7.2633 | 9.0 | 3 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.0 | mL.min-1.kg-1 | Macaca fascicularis |
| T1/2 | 0.8 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Oxysterols receptor LXR-beta | 6 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Oxysterols receptor LXR-alpha | 2 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | ADMET | 2 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | 1 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 1 |
Data from ChEMBL 36 via Core Engine