Compound Detail
CHEMBL3360975
BMS-779788 Phase I
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Phase I
CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL3360975 |
| Name | BMS-779788 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | JLPURTXCSILYLW-UHFFFAOYSA-N |
6
Targets
20
Activities
2
Assay Types
7
PK Parameters
20
Publications
7
Known Names
1
Indications
1
Mechanisms
Molecular Properties
509.1
MW (Da)
6.15
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| LXR-beta agonist | AGONIST | Oxysterols receptor LXR-beta | ✓ | ✓ |
Indications
Atherosclerosis
Activity Summary
EC50 16 meas. best 8.92
Ki 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver X receptor CHEMBL3706564 | EC50 | 8.92 | 8.2 | 1.2 | 2 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | Ki | 7.85 | 7.85 | 14.0 | 2 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.48 | 6.435 | 33.0 | 8 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | Ki | 7.17 | 7.17 | 68.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.7 | 6.504 | 200.0 | 5 |
| Cynomolgus monkey CHEMBL613847 | EC50 | 6.21 | 6.21 | 610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.9 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 2.9 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 2227.0 | nM | Macaca fascicularis |
| T1/2 | 7.4 | hr | Macaca fascicularis |
| T1/2 | 8.9 | hr | Macaca fascicularis |
| T1/2 | 100.0 | hr | Homo sapiens |
| Tmax | 2.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine