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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL205596
CHEMBL205596
Compound Name CHOLIC ACID
ChEMBL Synonyms E1000 | CHOLIC ACID
Max Phase 4 (Approved)
Trade Names
Molecular Formula C24H40O5

Additional synonyms for CHEMBL205596 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]3[C@H](O)C[C@@H]4C[C@H]( ...
Download SMILES
Standard InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(2 ...
Download InChI
Standard InChI Key BHQCQFFYRZLCQQ-OELDTZBJSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL205596

Molecule Features

CHEMBL205596 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PEROXISOMAL DISORDERSD018901Orphanet:68373PEROXISOMAL DISEASE4DailyMed

Clinical Data

ClinicalTrials.gov CHOLIC ACID
The Cochrane Collaboration CHOLIC 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 CHEMBL205596. 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
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 0.998
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.996
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.994
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.956
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.895
CHEMBL1871 Androgen Receptor Homo sapiens 0.843
CHEMBL3056 Androgen Receptor Mus musculus 0.626
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.424



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL2047 Bile acid receptor FXR Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.998
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.994
CHEMBL2778 Ileal bile acid transporter Homo sapiens 0.990
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.963
CHEMBL1871 Androgen Receptor Homo sapiens 0.963

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
408.6 408.2876 2.91 4 97.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 - 2.88 .27 0 29 0.57

Structural Alerts

There are no structural alerts for CHEMBL205596

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A05 - BILE AND LIVER THERAPY
A05A - BILE THERAPY
A05AA - Bile acid preparations
A05AA03 - cholic acid

ChemSpider ChemSpider:BHQCQFFYRZLCQQ-OELDTZBJSA-N
DailyMed cholic acid
PubChem SID: 26754161 SID: 26754162
Wikipedia Cholic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL205596



ACToR 73163-53-8
BindingDB 21680
Brenda 20620 1070 783 74686 115473 37805 150780 153390 154374 15542 45179
ChEBI 16359
DrugBank DB02659
DrugCentral 3096
eMolecules 29541145 30512922 29504030
EPA CompTox Dashboard DTXSID6040660
FDA SRS G1JO7801AE
Guide to Pharmacology 609
Human Metabolome Database HMDB0000619
IBM Patent System 0FF425D727E02AEFFC0EB969218F0776
KEGG Ligand C00695
LINCS LSM-5541
LipidMaps LMST04010001
Mcule MCULE-7032345049
Metabolights MTBLC16359
MolPort MolPort-003-892-613
Nikkaji J8.604E
PDBe CHD
PharmGKB PA166160055
PubChem 221493
PubChem: Drugs of the Future 123055413
PubChem: Thomson Pharma 14757556 15277848
SureChEMBL SCHEMBL27461
ZINC ZINC000006858022

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