Compound Detail
CHEMBL1697717
CARBENOXOLONE SODIUM Enter ChEMBL ID:
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CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1697717 |
| Name | CARBENOXOLONE SODIUM |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQENDLAVTKRQMS-SBBGFIFASA-L |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL499915 |
| Active Moiety | CHEMBL499915 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
12
Known Names
Molecular Properties
570.8
MW (Da)
6.83
ALogP
5
HBA
2
HBD
118.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 2 meas. best 5.72
Ki 2 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 5.97 | 5.97 | 1070.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.83 | 5.83 | 1480.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.72 | 5.72 | 1905.5 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.71 | 5.71 | 1949.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 3 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 20553011 | 10.1021/tx1000865 | Hepatotoxicity | 1 |
| 20843939 | 10.1124/dmd.110.035113 | Hepatotoxicity | 1 |
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 1 |
| - | 10.1101/2020.04.03.023846 | SARS-CoV-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine