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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL464988
CHEMBL464988
Compound Name TRIETHYL CITRATE
ChEMBL Synonyms E1505 | Triethyl Citrate
Max Phase 0
Trade Names
Molecular Formula C12H20O7

Additional synonyms for CHEMBL464988 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
Standard InChI InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14) ...
Download InChI
Standard InChI Key DOOTYTYQINUNNV-UHFFFAOYSA-N

Molecule Features

CHEMBL464988 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 4 structural alerts for CHEMBL464988. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL464988

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 CHEMBL464988. 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
CHEMBL2706 Receptor-type tyrosine-protein phosphatase beta Homo sapiens 0.979
CHEMBL2567 Protein kinase C alpha Mus musculus 0.956
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.516
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.464
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.376
CHEMBL4106 Cathepsin D Bos taurus 0.358
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.300
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.221
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.212
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1926488 Protoporphyrinogen oxidase Homo sapiens 0.931
CHEMBL2706 Receptor-type tyrosine-protein phosphatase beta Homo sapiens 0.884
CHEMBL2567 Protein kinase C alpha Mus musculus 0.816
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.297

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
276.3 276.1209 0.4 11 99.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.57 - 1.27 1.27 0 19 0.55

Compound Cross References

ChemSpider ChemSpider:DOOTYTYQINUNNV-UHFFFAOYSA-N
PubChem SID: 144210324
Wikipedia Triethyl_citrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL464988



ACToR 172820-60-9 77-93-0
eMolecules 478460
FDA SRS 8Z96QXD6UM
Human Metabolome Database HMDB34263
IBM Patent System A320C031661804EF690B6580C7C36E62
IBM Patents US3951945 US20060057199 US7048945 US6503489 US20080299185 EP1514547A1 US20020177579 US6663888 US20090117180 EP1879556A2 US20050215672 EP1935421A1 US7387793 WO2007090082A2 US20040131682 US6136347 US7232858 EP2079445A2 EP1791530B1 US20050032952 US6627223 US6500454 US20030211154 US20010046964 US6716449 US6391328 US20100105738 US6337078 US20080075769 WO2006119153A3 EP0600033A1 US20060165778 US5178867 US20080233198 EP1123700B1 WO2008102264A2 US7754807 US20070248658 US6346262 EP2036546A1 US20020187196 WO2006013374A2 US6387386 US20080194707 EP0772646B1 WO2009155426A1 US20050025824 US20070190145 EP2262367A2 EP0600033B1 WO2010017948A2 WO2004071481A1 WO2005027890A1 US5695784 EP2222300A1 US20020010127 US20100030052 EP1670447A1 US3996310 WO2004056337A2 EP1151746B1 EP1093356B1 US20050106247 EP1976491A2 US20100098832 WO2004016704A1 WO2009029841A1 EP1670447B1 WO2006103891A1 US7544372 US20040018235 US20040082654 EP0111759A2 US20030157173 WO2006020279A2 EP1773560A2 US20090148532 WO2009029830A1 US7253221 EP1255547B1 WO2007011972A2 US20050123618 EP1432411A1 US20050004282 US20050244490 WO2005048979A2 US20100021537 EP1250914A1 EP1807128A2 US20080319084 WO2003051343A1 US20040176402 US20080317846 US20060246134 WO2007022589A1 US20090017127 EP1123700A1 WO2006013431A1 EP1849764A1 US20080274174
Mcule MCULE-2138016738
MolPort MolPort-003-925-862
Nikkaji J4.215C
PubChem 6506
PubChem: Thomson Pharma 14897389
SureChEMBL SCHEMBL23465
ZINC ZINC01648322

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