ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

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

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

Alternate Forms of Compound in ChEMBL


CHEMBL2106225

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
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 1.000
CHEMBL299 Protein kinase C alpha Homo sapiens 1.000
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 1.000
CHEMBL2409 Epoxide hydratase Homo sapiens 0.994
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.987
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.982
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.844
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.748
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.748
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.591
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.534
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.495
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.441
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.359
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.356
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.335
CHEMBL1935 Aldehyde dehydrogenase Homo sapiens 0.307
CHEMBL220 Acetylcholinesterase Homo sapiens 0.291
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.254



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 1.000
CHEMBL299 Protein kinase C alpha Homo sapiens 1.000
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 1.000
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.999
CHEMBL2409 Epoxide hydratase Homo sapiens 0.998
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.995
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.994
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.993
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.992
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.979
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.959
CHEMBL3321 Monoglyceride lipase Rattus norvegicus 0.954
CHEMBL1935 Aldehyde dehydrogenase Homo sapiens 0.924
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.894
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.889
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.860
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.737
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.714
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.708

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 NEUTRAL


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
9.71 - 2.47 2.47 0 22 0.26

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
FDA SRS 4W5IH7FLNY
Human Metabolome Database HMDB41220
IBM Patent System DBE7CE6AA7DC567CB2D0668D58F830F3
IBM Patents WO2010005680A2 WO2007145395A1 WO1995034292A2 EP1863429A1 WO2007001938A2 EP0405933B1 EP1966121B1 EP1807474A2 US6017690 US20100119602 US20070015087 EP2044028A2 EP0814783A1 US20030172987 US20030138732 US20030073015 US4981889 EP1333335A2 US20080274181 US6004911 US20090131333 EP1059312B1 EP1916994A2 US20090297594 US20070179169 EP2207534A1 US7074419 US5202357 WO2009109579A1 US7169534 US20050106337 WO2005099671A2 EP1729731A1 EP1714992A1 US20050123615 US20070148234 EP1598402A1 WO2007070082A1 WO2007057336A1 WO2008073863A2 US20030009949 US6693099 US20080233064 EP0939626B1 WO2009087690A2 US20080076921 US20060199097 US7658918 EP0753207A1 WO2010080881A1 WO2009151498A2 WO1993022413A1 US20090311311 US20090253353 EP1591483A1 US5767152 US5691394 US20090105694 US20010044375 US20070193600 WO1999017774A1 US20050112198 WO2007103427A2 WO2003029377A1 US20100010131 WO2006035417A2 US4926190 US6852417 US20020176888 WO2010001167A2 US6221971 EP1255159A2 US5286780 EP1686976A2 US4909868 US20080233516 US6927259 US5427706 WO2002097419A1 US6713105 WO2010022193A2 EP1146390A2 US20080153834 US6544595 US4128428 US20090149591 EP1701707A2 US20020012639 EP1829683A2 EP0608939A1 EP1591483B1 US20100092553 US4374671 US20090115100 US5840329 EP0202635A2 EP0072021A2 US6395679 US20030027880 EP1703324A1
MolPort MolPort-000-003-424
Nikkaji J1.968B
PubChem 7986
PubChem: Thomson Pharma 15395931
SureChEMBL SCHEMBL42655
ZINC ZINC03875764

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