Compound Detail
CHEMBL352837
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C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL352837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDGUBXOBXSPVHJ-LXVLQKCJSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
401.6
MW (Da)
5.43
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.91
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta(24)-sterol reductase CHEMBL2331059 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4105785 | EC50 | 6.91 | 6.91 | 124.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.77 | 6.575 | 170.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| NPC1-like intracellular cholesterol transporter 1 CHEMBL2027 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta(24)-sterol reductase | IC50 | = | 0.7 | nM | 9.15 | Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells asses... | 28964935 |
| Oxysterols receptor LXR-beta | EC50 | = | 124.0 | nM | 6.91 | Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to ... | 30952591 |
| Oxysterols receptor LXR-alpha | EC50 | = | 170.0 | nM | 6.77 | Concentration required for half maximal activity was calculated in human nuclear... | 11300870 |
| Oxysterols receptor LXR-alpha | EC50 | = | 422.0 | nM | 6.38 | Agonist activity at human LXRalpha expressed in HEK293 cells after 24 hrs by One... | 30004226 |
| Unchecked | EC50 | = | 800.0 | nM | 6.1 | Binding affinity to human GFP-tagged NPC1L1 L1072T/L1168I mutant expressed in HE... | 23830695 |
| NPC1-like intracellular cholesterol transporter 1 | EC50 | = | 3100.0 | nM | 5.51 | Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) express... | 24928400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28964935 | 10.1016/j.ejmech.2017.08.011 | HL-60 | 3 |
| 30952591 | 10.1016/j.bmcl.2019.03.051 | Oxysterols receptor LXR-beta | 3 |
| 11300870 | 10.1021/jm0004749 | Oxysterols receptor LXR-alpha | 2 |
| 28964935 | 10.1016/j.ejmech.2017.08.011 | Delta(24)-sterol reductase | 2 |
| 29428525 | 10.1016/j.bmc.2018.01.025 | Oxysterols receptor LXR-beta | 2 |
| 29428525 | 10.1016/j.bmc.2018.01.025 | Oxysterols receptor LXR-alpha | 2 |
| 30004226 | 10.1021/acs.jmedchem.8b00045 | Oxysterols receptor LXR-alpha | 2 |
| 23830695 | 10.1016/j.bmc.2013.06.022 | Unchecked | 1 |
| 24928400 | 10.1016/j.bmcl.2014.05.064 | NPC1-like intracellular cholesterol transporter 1 | 1 |
| 30952591 | 10.1016/j.bmcl.2019.03.051 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine