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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL272621
CHEMBL272621
Compound Name HYODEOXYCHOLIC_ACID
ChEMBL Synonyms HYODEOXYCHOLIC_ACID | HDCA | AHRO-001
Max Phase 1
Trade Names
Molecular Formula C24H40O4

Additional synonyms for CHEMBL272621 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H]( ...
Download SMILES
Standard InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)2 ...
Download InChI
Standard InChI Key DGABKXLVXPYZII-SIBKNCMHSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL272621

Molecule Features

CHEMBL272621 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
LXR-alpha agonist LXR-alpha PubMed PubMed
LXR-beta agonist LXR-beta PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HYPERCHOLESTEROLEMIAD006937HP:0003124HYPERCHOLESTEROLEMIA1ClinicalTrials

Clinical Data

ClinicalTrials.gov HYODEOXYCHOLIC_ACID
The Cochrane Collaboration HYODEOXYCHOLIC_ACID

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL272621. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.997
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.996
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.992
CHEMBL1871 Androgen Receptor Homo sapiens 0.986
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.985
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.979
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.963
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.962
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.900
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.854



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL2047 Bile acid receptor FXR Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.999

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
392.6 392.2927 4.01 4 77.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 - 5.05 2.44 0 28 0.68

Structural Alerts

There are no structural alerts for CHEMBL272621

Compound Cross References

ChemSpider ChemSpider:DGABKXLVXPYZII-SIBKNCMHSA-N
Wikipedia Hyodeoxycholic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL272621



BindingDB 50375596
ChEBI 52023
DrugBank DB11789
eMolecules 29700099 36516806
FDA SRS 7A33Y6EHYK
IBM Patent System D5E7B6EEDCC7A01C33B06F57BED36F71
LipidMaps LMST04010024
Metabolights MTBLC52023
MolPort MolPort-016-633-329
Nikkaji J4.636A
PubChem 5283820
PubChem: Thomson Pharma 16002860
Selleck Hyodeoxycholic-acid(HDCA)
SureChEMBL SCHEMBL207643
ZINC ZINC000003918159

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/DGABKXLVXPYZII-SIBKNCMHSA-N spacer
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