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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106225
CHEMBL2106225
Compound Name DIBUTYL SEBACATE
ChEMBL Synonyms DIBUTYL SEBACATE
Max Phase 0
Trade Names
Molecular Formula C18H34O4

Additional synonyms for CHEMBL2106225 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOC(=O)CCCCCCCCC(=O)OCCCC
Standard InChI InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18 ...
Download InChI
Standard InChI Key PYGXAGIECVVIOZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106225

Molecule Features

CHEMBL2106225 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DIBUTYL SEBACATE
The Cochrane Collaboration DIBUTYL SEBACATE

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 CHEMBL2106225. 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
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL299 Protein kinase C alpha Homo sapiens 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 1.000
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 1.000
CHEMBL2409 Epoxide hydratase Homo sapiens 0.998
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.986
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.983
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.975
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.945
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.931
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.926
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.912
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.910
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.900
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 0.831
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.763
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.706
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.697
CHEMBL3318 Tyrosinase Agaricus bisporus 0.583



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL299 Protein kinase C alpha Homo sapiens 1.000
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 1.000
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 1.000
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 1.000
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.999
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.999
CHEMBL2409 Epoxide hydratase Homo sapiens 0.999
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.990
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.982
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.982
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.981
CHEMBL3321 Monoglyceride lipase Rattus norvegicus 0.968
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.927
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.922
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.910
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.875
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.795
CHEMBL3691 Autotaxin Homo sapiens 0.791

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
314.5 314.2457 5.49 17 52.6 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.96 5.96 0 22 0.26

Structural Alerts

There are 10 structural alerts for CHEMBL2106225. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PYGXAGIECVVIOZ-UHFFFAOYSA-N
PubChem SID: 144210474 SID: 170466780

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106225



ACToR 109-43-3
eMolecules 531437
EPA CompTox Dashboard DTXSID1041847
FDA SRS 4W5IH7FLNY
Human Metabolome Database HMDB0041220
IBM Patent System DBE7CE6AA7DC567CB2D0668D58F830F3
LipidMaps LMFA07010828
MolPort MolPort-000-003-424
Nikkaji J1.968B
PubChem 7986
PubChem: Thomson Pharma 15395931
SureChEMBL SCHEMBL42655
ZINC ZINC000003875764

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