Compound Detail
CHEMBL411070
GLYCOCHOLIC ACID 🧪 Phase III
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🧪 Phase III
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL411070 |
| Name | GLYCOCHOLIC ACID |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | RFDAIACWWDREDC-FRVQLJSFSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
20
Publications
3
Known Names
Molecular Properties
465.6
MW (Da)
2.56
ALogP
5
HBA
5
HBD
127.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
EC50 1 meas. best 4.87
IC50 1 meas.
Ki 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile salt export pump CHEMBL6020 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile salt export pump | Ki | = | 11000.0 | nM | 4.96 | TP_TRANSPORTER: competitive inhibition of Taurocholate uptake in membrane vesicl... | 12404239 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 13600.0 | nM | 4.87 | Agonist activity at human TGR5 expressed in CHO cells by luciferase assay | 18307294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10644759 | 10.1074/jbc.275.4.2905 | ATP-binding cassette sub-family C member 3 | 6 |
| 39149112 | 10.1039/d4md00007b | Plasmodium falciparum | 4 |
| 20713311 | 10.1016/j.bmc.2010.07.030 | ADMET | 3 |
| 12220224 | 10.1042/bj20021081 | Multidrug resistance associated protein | 2 |
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 2 |
| 12842829 | 10.1152/ajpgi.00352.2002 | Solute carrier organic anion transporter family member 1A1 | 2 |
| 7557095 | 10.1016/0016-5085(95)90588-x | Solute carrier organic anion transporter family member 1A2 | 2 |
| 15537867 | 10.1124/mol.104.007138 | ATP-binding cassette sub-family C member 11 | 2 |
| 11093941 | 10.1152/ajpgi.2000.279.6.g1188 | Solute carrier organic anion transporter family member 1A5 | 2 |
| 8045503 | 10.1016/0270-9139(94)90194-5 | Solute carrier organic anion transporter family member 1A1 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 8738419 | - | Hepatic sodium/bile acid cotransporter | 2 |
| 15297262 | 10.1152/ajpgi.00360.2003 | Unchecked | 1 |
| 9398014 | 10.1002/hep.510260641 | Hepatic sodium/bile acid cotransporter | 1 |
| 12842829 | 10.1152/ajpgi.00352.2002 | Hepatic sodium/bile acid cotransporter | 1 |
| 11159893 | 10.1053/gast.2001.21176 | Solute carrier organic anion transporter family member 1A2 | 1 |
| 39149112 | 10.1039/d4md00007b | Erythrocyte | 1 |
| 10101301 | 10.1093/oxfordjournals.jbchem.a022358 | Ileal sodium/bile acid cotransporter | 1 |
| 11159893 | 10.1053/gast.2001.21176 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 11159893 | 10.1053/gast.2001.21176 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine