Compound Detail
CHEMBL3945199
BMS-852927 Phase I
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Phase I
CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL3945199 |
| Name | BMS-852927 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | HNAJDMYOTDNOBK-UHFFFAOYSA-N |
6
Targets
12
Activities
3
Assay Types
3
PK Parameters
12
Publications
4
Known Names
1
Indications
2
Mechanisms
Molecular Properties
609.5
MW (Da)
6.57
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| LXR-beta modulator | MODULATOR | Oxysterols receptor LXR-beta | ✓ | ✓ |
| LXR-alpha modulator | MODULATOR | Oxysterols receptor LXR-alpha | ✓ | ✓ |
Indications
Hypercholesterolemia
Activity Summary
EC50 9 meas. best 9.22
Ki 2 meas. best 7.92
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 9.22 | 8.135 | 0.6 | 6 |
| Unchecked CHEMBL612545 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.kg-1 | Macaca fascicularis |
| T1/2 | 12.0 | hr | Macaca fascicularis |
| T1/2 | 10.0 | 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 | 9 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | ADMET | 6 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Oxysterols receptor LXR-alpha | 4 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | NON-PROTEIN TARGET | 4 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Cynomolgus monkey | 3 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Unchecked | 2 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 1 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | 1 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Alpha-1-acid glycoprotein 1 | 1 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Albumin | 1 |
| 30004226 | 10.1021/acs.jmedchem.8b00045 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine