ZINC6858022 (Cholic Acid)

In:

Added	Available	Since	Mwt	logP	Heavy Atoms	Tranche	Download
2006-04-28	In-Stock	2015-08-07	408.579	3.449	29	HGAA	SMILES SDF CSV XML JSON

SMILES

InChI

InChI Key

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Available 3D Representations

No protomers are available.

83 Items Total

Vendors (46 Total)

MedChem Express

HY-N0324

Bioactive Toronto Research Chemicals

C432600

STK801993

Building Blocks Alfa-Aesar

Building Blocks Combi-Blocks

QB-6530

Building Blocks Matrix Scientific

097756

Building Blocks Molport BB

Building Blocks Ryan Scientific BB

D-Stachyose_tetrahydrate

Building Blocks Sigma Aldrich (Building Blocks)

Building Blocks Vitas-M BB

BBL029799

N1680

Bioactive Apollo Scientific Bioactives

Capot Chemical

16772

Bioactive Cayman Chemical

20250

Chem-Impex International

14316
71

Hangzhou Yuhao Chemical Technology

XJ0140

IBScreen NP

Oakwood Chemical

PHAR029619

Princeton BioMolecular Research

OSSL_331404

T2963

Building Blocks Acros Organics

Building Blocks AK Scientific

Building Blocks AstaTech

H11290

Building Blocks BePharm Building Blocks

B121096

Building Blocks Bide Pharmatech BB

Building Blocks BOC Sciences BB

Building Blocks Boerchem Pharmatech BB

BC216200

Building Blocks FineTech

Building Blocks Fragmenta

CHO003

Building Blocks IBScreen BuildingBlocks

Building Blocks Lab Seeker Building Blocks

SC-46787

Building Blocks Nanjing Kaimubo Pharmatech

KB-296091

Building Blocks Pharmeks BB

Building Blocks StruChem BB

SC-46787

Building Blocks Tetrahedron Building Blocks

TS69550

Building Blocks W&J PharmaChem

50A977474

Amb2709171

50286443

Building Blocks Angene BB Make-on-demand

AGN-PC-0O8OGY

Building Blocks AstaTech make-on-demand

41525

Building Blocks Lab Network Building Blocks

LN00193544
LN00202370
LN00831741
LN01265930
LN02135322

Building Blocks StruChem BB make-on-demand

SC-46787

56 Items Total

Annotated Catalogs (34 Total)

Bioactive Illuminating the Druggable Genome Screening Library

Spectrum-21-F-2

Bioactive MicroSource Spectrum

01500840

Bioactive SMDC Iconix

286014

Building Blocks BioBlocks

A3987/0169833

BindingDB.org

Bioactive Biocyc via PubChem

CHOLATE

Bioactive Bovine Metabolome

BMDB00619

Bioactive ChEBI

In Man ChEMBL DrugStore

CHEMBL205596

Bioactive DrugBank All

DB02659

World Drugs DrugBank-approved

DB02659

FDA Approved Drugs DrugBank FDA only

DB02659

FDA-approved drugs (via DSSTOX)

DB02659

In Man Food Database

HMDB00619

Endogenous Human Metabolites Metabolites Bioactive HMDB Endogenous

HMDB00619

In Man HMDB Food

HMDB00619

In Man Human Metabolome Database

HMDB00619

Bioactive KEGG-C via PubChem

Bioactive KEGG via PubChem

LMST04010001

Bioactive Protein Databank

CHD

Prous via PubChem

441332

In Man Serum Metabolome

HMDB00619

Bioactive SMDC MicroSource

130988

SMDC Public

In Man SMPDB Small Molecule Pathway Database

HMDB00619

SW03047

Natural Products Bioactive TCM Database @ Taiwan

tcm03_001371

UNPD94815

In Man Urine Metabolome

HMDB00619

2 Total Observations

Activities based on ChEMBL 20

Gene Name	Class / Organism	pKi (L.E.)	Observations
GPBAR1: G-protein coupled bile acid receptor 1	membrane receptor / GPCR-A (E)	5.28 (0.25)	2

Run SEA View All 10

SEA Predictions based on ChEMBL 20

Gene	Description	Target Class	P-Value	Max Tc
THRA	Thyroid hormone receptor alpha	Transcription factor / NR	0	44
AR	Androgen receptor	Transcription factor / NR	0	44
NR3C1	Glucocorticoid receptor	Transcription factor / NR	18	44
CA2	Carbonic anhydrase 2	enzyme / lyase	21	66
CA1	Carbonic anhydrase 1	enzyme / lyase	22	63

Interesting Analogs

Endogenous

None Found

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Metabolites

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Natural Products

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Aggregators

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Drugs

None Found

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In Man

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Bioactives

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Purchasable

Not Computed

Should take ~10s

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Scaffold of this compound

ZINC6858022

8217253

Sources of Ambiguity Find More

Substance Rings

2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene

Molecular Patterns (Warnings, etc.)

carboxylate-sp3
Weak electrophile

alcohol-secondary
reagent

References

Doc	Year	Journal	Volume	Issue	Pages	Link
53087	2010	Bioorg. Med. Chem. Lett.	20	19	5718–5721	20801037

Clinical Trials

Trial ID	Title	Status	Phase	Start Date	Condition(s)	Drug(s)
NCT01115582	Efficacy of To Be Marketed (TBM) Cholic Acid Capsules Used to Treat Children With Inborn Errors of Bile Acid Synthesis	Completed	Phase 3	Apr 2010	Inborn Errors of Bile Acid Synthesis	Cholic acid
NCT01438411	Open Label, Continuation Study of Cholic Acid in Subjects With Inborn Errors of Bile Acid Synthesis	Recruiting	Phase 3	Jan 2010	Bile Acid Synthesis Defect	Cholic Acid
NCT00457639	Cholic Acid for Hepatic Steatosis in Lipodystrophy	Active, not recruiting	Phase 2	Apr 2006	Hepatic Steatosis	Cholic Acid
NCT00007020	Compassionate Treatment of Patients With Inborn Errors of Bile Acid Metabolism With Cholic Acid	Completed	Phase 3	Jan 1992	Adrenoleukodystrophy Peroxisomal Disorders Cholestasis Zellweger Syndrome Infantile Refsum's Disease	Cholic Acids

Additional Identifiers (Synonyms/CAS Numbers/etc.)

CAS Numbers

ATC Code(s)

A05AA03

WHO Name(s)

cholic acid

Molecule Names

CHOLIC ACID

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