Compound Detail
CHEMBL258818
LITHOGLYCOCHOLATE Enter ChEMBL ID:
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C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL258818 |
| Name | LITHOGLYCOCHOLATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBSQTYHEGZTYJE-OETIFKLTSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.62
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.4
EC50 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 6.27 | 6.27 | 540.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 4.4 | 4.4 | 40100.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL2068 | IC50 | 4.31 | 4.31 | 48977.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 540.0 | nM | 6.27 | Agonist activity at human TGR5 expressed in CHO cells by luciferase assay | 18307294 |
| Vitamin D3 receptor | IC50 | = | 40100.0 | nM | 4.4 | Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia co... | 26774929 |
| Ephrin type-A receptor 2 | IC50 | = | 48977.88 | nM | 4.31 | Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1... | 23489211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774929 | 10.1016/j.ejmech.2016.01.002 | Vitamin D3 receptor | 4 |
| 23489211 | 10.1021/jm301890k | Ephrin type-A receptor 2 | 3 |
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 2 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | Sialyltransferase ST3Gal-I | 2 |
| 8132774 | 10.1172/jci117091 | Hepatic sodium/bile acid cotransporter | 1 |
| 15537867 | 10.1124/mol.104.007138 | ATP-binding cassette sub-family C member 11 | 1 |
| 12883481 | 10.1053/jhep.2003.50331 | ATP-binding cassette sub-family C member 4 | 1 |
| 26774929 | 10.1016/j.ejmech.2016.01.002 | ADMET | 1 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | 1 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | Beta-galactoside alpha-2,6-sialyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine