Compound Detail
CHEMBL1478
LITHOCHOLIC ACID Enter ChEMBL ID:
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C[C@H](CCC(=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 | CHEMBL1478 |
| Name | LITHOCHOLIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMEROWZSTRWXGI-HVATVPOCSA-N |
20
Targets
44
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
376.6
MW (Da)
5.51
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 27 meas. best 7.74
EC50 12 meas. best 6.37
Kd 4 meas. best 6.48
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 7.74 | 7.74 | 18.3 | 1 |
| Vitamin D3 receptor CHEMBL1977 | Kd | 6.48 | 5.4067 | 330.0 | 3 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 6.37 | 5.9643 | 431.0 | 7 |
| Vitamin D3 receptor CHEMBL1977 | EC50 | 5.67 | 5.67 | 2140.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.57 | 5.16 | 2710.0 | 3 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.32 | 5.32 | 4823.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.21 | 4.95 | 6120.0 | 2 |
| Bile acid receptor CHEMBL2047 | EC50 | 5.17 | 4.935 | 6700.0 | 2 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 4.87 | 4.6 | 13600.0 | 2 |
| Tumour suppressor protein p53/Mdm4 CHEMBL2221344 | Kd | 4.82 | 4.82 | 15000.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 4.8 | 4.515 | 16000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
| CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase CHEMBL3211 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 CHEMBL3596074 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.64 | 4.325 | 23000.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 4.3 | 4.3 | 50000.0 | 2 |
| Ephrin type-A receptor 2 CHEMBL2068 | IC50 | 4.3 | 4.27 | 50000.0 | 2 |
| Caco-2 CHEMBL614058 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 4.24 | 4.17 | 57000.0 | 2 |
| N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D CHEMBL4630839 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.09 | 4.09 | 81100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108740 | 10.1039/C7MD00475C | HUVEC | 11 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 9 |
| 25685308 | 10.1039/c4md00223g | HCT-116 | 9 |
| - | 10.6019/CHEMBL5058564 | U2OS | 9 |
| 24818857 | 10.1021/jm5002524 | Vitamin D3 receptor | 8 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 8 |
| 24900622 | 10.1021/ml400247k | Unchecked | 6 |
| 26774929 | 10.1016/j.ejmech.2016.01.002 | Vitamin D3 receptor | 6 |
| 17963371 | 10.1021/jm0707931 | Bile acid receptor | 5 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Unchecked | 5 |
| 24900622 | 10.1021/ml400247k | G-protein coupled bile acid receptor 1 | 5 |
| - | 10.6019/CHEMBL5303304 | U2OS | 5 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 4 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | GroEL/GroES | 4 |
| 18768321 | 10.1016/j.bmc.2008.07.046 | NON-PROTEIN TARGET | 4 |
| 18768321 | 10.1016/j.bmc.2008.07.046 | HCT-116 | 4 |
| 18768321 | 10.1016/j.bmc.2008.07.046 | GBM | 4 |
| 25685308 | 10.1039/c4md00223g | NON-PROTEIN TARGET | 4 |
| 39149112 | 10.1039/d4md00007b | Plasmodium falciparum | 4 |
Data from ChEMBL 36 via Core Engine