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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL406393
CHEMBL406393
Compound Name DEOXYCHOLIC ACID
ChEMBL Synonyms ATX-101 | DEOXYCHOLIC ACID | Deoxycholate
Max Phase 4 (Approved)
Trade Names
Molecular Formula C24H40O4

Additional synonyms for CHEMBL406393 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]3CC[C@@H]4C[C@H](O)CC[C@ ...
Download SMILES
Standard InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12- ...
Download InChI
Standard InChI Key KXGVEGMKQFWNSR-LLQZFEROSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL406393

Molecule Features

CHEMBL406393 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cell membrane disrupting agent Cell membrane FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ASPERGILLOSISD001228EFO:0007157ASPERGILLOSIS3ClinicalTrials

Clinical Data

ClinicalTrials.gov DEOXYCHOLIC ACID
The Cochrane Collaboration DEOXYCHOLIC 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 CHEMBL406393. 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
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.997
CHEMBL1977 Vitamin D receptor Homo sapiens 0.993
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.977
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.970
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.964
CHEMBL1871 Androgen Receptor Homo sapiens 0.929
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.913
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.782
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.736
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.583
CHEMBL237 Kappa opioid receptor Homo sapiens 0.478



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL2047 Bile acid receptor FXR Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.998
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.986

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
392.6 392.2927 4.08 4 77.75 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 - 4.76 2.15 0 28 0.67

Structural Alerts

There are no structural alerts for CHEMBL406393

Compound Cross References

ATC D - DERMATOLOGICALS
D11 - OTHER DERMATOLOGICAL PREPARATIONS
D11A - OTHER DERMATOLOGICAL PREPARATIONS
D11AX - Other dermatologicals
D11AX24 - deoxycholic acid

ChemSpider ChemSpider:KXGVEGMKQFWNSR-LLQZFEROSA-N
DailyMed deoxycholic acid
PubChem SID: 47193711 SID: 74413
Wikipedia Deoxycholic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL406393



ACToR 115349-14-9
BindingDB 50375599
Brenda 1970 163999 164000 74683 441 21481
ChEBI 28834
DrugBank DB03619
DrugCentral 4988
eMolecules 29541141 496898 29549277
EPA CompTox Dashboard DTXSID0042662
FDA SRS 005990WHZZ
Guide to Pharmacology 610
Human Metabolome Database HMDB0000626
IBM Patent System 574C141975961579EC368C78062C635F
KEGG Ligand C04483
LINCS LSM-5529
LipidMaps LMST04010040
Mcule MCULE-2553099876
Metabolights MTBLC28834
MolPort MolPort-002-507-414
Nikkaji J3.873C
PDBe DXC
PubChem 222528
PubChem: Thomson Pharma 15953970
SureChEMBL SCHEMBL4300
ZINC ZINC000003914810

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