Compound Detail
CHEMBL1552
GLYCOCHENODEOXYCHOLATE Enter ChEMBL ID:
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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]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1552 |
| Name | GLYCOCHENODEOXYCHOLATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHCZAUBVMUEKKP-GYPHWSFCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
3.59
ALogP
4
HBA
4
HBD
106.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.52
Ki 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.41 | 5.41 | 3880.0 | 1 |
| Bile salt export pump CHEMBL6020 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 3000.0 | nM | 5.52 | Binding affinity for Farnesoid X Receptor (FXR) | 12749886 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 3880.0 | nM | 5.41 | Agonist activity at human TGR5 expressed in CHO cells by luciferase assay | 18307294 |
| Bile salt export pump | Ki | = | 7000.0 | nM | 5.16 | TP_TRANSPORTER: competitive inhibition of Taurocholate uptake in membrane vesicl... | 12404239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20713311 | 10.1016/j.bmc.2010.07.030 | ADMET | 4 |
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 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 |
| 12749886 | 10.1016/s0960-894x(03)00281-6 | Bile acid receptor | 1 |
| 11093941 | 10.1152/ajpgi.2000.279.6.g1188 | Ileal sodium/bile acid cotransporter | 1 |
| 15297262 | 10.1152/ajpgi.00360.2003 | Unchecked | 1 |
| 10648470 | 10.1016/s0016-5085(00)70224-1 | Bile salt export pump | 1 |
| 8132774 | 10.1172/jci117091 | Hepatic sodium/bile acid cotransporter | 1 |
| 10101033 | - | Solute carrier organic anion transporter family member 1A3 | 1 |
| 9458785 | 10.1152/ajpgi.1998.274.1.g157 | Ileal sodium/bile acid cotransporter | 1 |
| 12842829 | 10.1152/ajpgi.00352.2002 | Solute carrier organic anion transporter family member 1A1 | 1 |
| 12404239 | 10.1053/gast.2002.36591 | Bile salt export pump | 1 |
| 22541068 | 10.1021/jm300212s | Solute carrier organic anion transporter family member 2B1 | 1 |
| 22541068 | 10.1021/jm300212s | Solute carrier organic anion transporter family member 1B3 | 1 |
| 22541068 | 10.1021/jm300212s | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine