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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL406393
CHEMBL406393
Compound Name DEOXYCHOLATE
ChEMBL Synonyms ATX-101 | Deoxycholate | Deoxycholic Acid
Max Phase 0
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

Molecule Features

CHEMBL406393 compound icon
Drug Type:Natural Product 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL406393

Alternate Forms of Compound in ChEMBL


CHEMBL406393

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
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
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
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.997
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.987
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.950
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.950
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.937
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.888
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.761
CHEMBL1871 Androgen Receptor Homo sapiens 0.719
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.529
CHEMBL3056 Androgen Receptor Mus musculus 0.335



10uM


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
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
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.997
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.978
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.973
CHEMBL2778 Ileal bile acid transporter Homo sapiens 0.957
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.903
CHEMBL1871 Androgen Receptor Homo sapiens 0.859
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.811

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL406393



ACToR 115349-14-9
BindinDB 50375599
ChEBI 28834
DrugBank DB07690
eMolecules 29541141 496898 29549277
FDA SRS 005990WHZZ
Guide to Pharmacology 610
Human Metabolome Database HMDB00626
IBM Patent System 574C141975961579EC368C78062C635F
IBM Patents US7244444 US5677283 US20090275099 EP1478740A2 US7601358 US20100323037 US20040022785 EP1781817A2 US20070275328 WO2005054202A1 US6533820 WO1995006250A1 US6290958 WO2009065090A2 WO2008091994A2 US20050037467 US20030202904 WO1998000013A1 US20060183928 WO2002086076A2 US20050147629 EP0353267B1 WO2000068247A2 US20010041178 WO2003040294A2 US6936707 WO2003008549A2 US5948646 US4782019 US20090068221 US7584059 WO2009048606A1 US20060094687 WO2007093972A2 WO2007048034A2 US20060058736 WO2003095679A1 US6342221 WO2004100886A2 WO2007145689A1 WO2001094621A1 WO1999036082A2 US7198647 US6242668 EP1718339A2 US20030077329 WO2003092467A2 US4731238 EP0192626A1 WO2003008543A2 WO2009095925A2 US6743909 US20060292669 US20080063665 EP1773859A2 US20020198099 EP2249862A1 US20100255096 EP1714642A1 US7833988 US20020150986 US7303768 US7189798 WO1997016728A1 US20100255094 US5674457 US20090130674 WO2008086502A2 US5939380 EP1105460B1 US5571710 US20040219637 WO2002009643A2 US5951988 WO2008007818A1 US20070298498 US7364763 US20100311686 US20030096768 US20060018880 EP1326071B1 US20100278743 EP1451363A2 EP0120694A2 WO1993005067A1 US20090181406 US20050208565 EP2185585A1 US5550055 US20040171077 WO2010053545A2 US7014853 WO1997035606A1 EP0661061A2 US6176842 EP1701165A1 EP0770387A1 US20050004015 WO2006079155A1 EP0770387B1
KEGG Ligand C04483
LINCS LSM-5529
Mcule MCULE-2553099876
MolPort MolPort-002-507-414
Nikkaji J3.873C
PDBe DXC
PubChem 222528
PubChem: Thomson Pharma 15953970
SureChEMBL SCHEMBL4300

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