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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112570
CHEMBL112570
Compound Name CHOLESTEROL
ChEMBL Synonyms CHOLESTERIN | CHOLESTEROL | CHOLESTRIN
Max Phase 4 (Approved)
Trade Names
Molecular Formula C27H46O

Additional synonyms for CHEMBL112570 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4 ...
Download SMILES
Standard InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-1 ...
Download InChI
Standard InChI Key HVYWMOMLDIMFJA-DPAQBDIFSA-N

Sources

  • British National Formulary
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL112570

Molecule Features

CHEMBL112570 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HYPERCHOLESTEROLEMIAD006937HP:0003124HYPERCHOLESTEROLEMIA3ClinicalTrials

Clinical Data

ClinicalTrials.gov CHOLESTEROL
The Cochrane Collaboration CHOLESTEROL

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 CHEMBL112570. 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
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL2808 LXR-alpha Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL1741186 Nuclear receptor ROR-gamma Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.998
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.997
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.995



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL5868 Nuclear receptor ROR-alpha Homo sapiens 1.000
CHEMBL2808 LXR-alpha Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
386.7 386.3549 7.38 5 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 1 1 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.62 9.62 0 28 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL112570. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HVYWMOMLDIMFJA-DPAQBDIFSA-N
PubChem SID: 26754461 SID: 29215267
Wikipedia Cholesterol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112570



ACToR 22243-67-0 209124-38-9
Atlas cholesterol
BindingDB 20192
Brenda 189 108772 10614
ChEBI 16113
DrugBank DB04540
eMolecules 29535203 29536225 482145
EPA CompTox Dashboard DTXSID3022401
FDA SRS 97C5T2UQ7J
Guide to Pharmacology 2718
Human Metabolome Database HMDB0062453
IBM Patent System E694FB2DDA979E7B3E59ECD07FF45131
KEGG Ligand C00187
LipidMaps LMST01010001
Mcule MCULE-6413140986
Metabolights MTBLC16113
MolPort MolPort-002-506-911
Nikkaji J2.804E
PDBe CLR
PubChem 5997
PubChem: Thomson Pharma 14927473 15054036
Recon chsterol
Rhea 16113
Selleck cholesterol
SureChEMBL SCHEMBL2156
ZINC ZINC000003875383

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