ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL272485
CHEMBL272485
Compound Name DIBUTYL PHTHALATE
ChEMBL Synonyms Dibutyl Phthalate
Max Phase 0
Trade Names
Molecular Formula C16H22O4

Additional synonyms for CHEMBL272485 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOC(=O)c1ccccc1C(=O)OCCCC
Standard InChI InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18 ...
Download InChI
Standard InChI Key DOIRQSBPFJWKBE-UHFFFAOYSA-N

Molecule Features

CHEMBL272485 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 CHEMBL272485. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL272485

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 CHEMBL272485. 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
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.997
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.992
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.983
CHEMBL299 Protein kinase C alpha Homo sapiens 0.939
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.930
CHEMBL1875 Serotonin 4 (5-HT4) receptor Homo sapiens 0.925
CHEMBL4317 Serotonin 4 (5-HT4) receptor Rattus norvegicus 0.903
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.890
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.886
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.846
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.452
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.244



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.997
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.970
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.944
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.940
CHEMBL299 Protein kinase C alpha Homo sapiens 0.935
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.927
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.744
CHEMBL1875 Serotonin 4 (5-HT4) receptor Homo sapiens 0.734
CHEMBL4317 Serotonin 4 (5-HT4) receptor Rattus norvegicus 0.712
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.660
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.518

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
278.3 278.1518 4.2 10 52.6 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.75 4.75 1 20 0.48

Compound Cross References

ChemSpider ChemSpider:DOIRQSBPFJWKBE-UHFFFAOYSA-N
PubChem SID: 144208927 SID: 144211297 SID: 17389633 SID: 26747249 SID: 56462803

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL272485



ACToR 84-74-2
BindinDB 50371946
ChEBI 34687
eMolecules 483124
FDA SRS 2286E5R2KE
Guide to Pharmacology 6295
Human Metabolome Database HMDB33244
IBM Patent System 62949DF1392BE51E50EB6B656CCB6DA0
IBM Patents EP2079453A1 WO1998049739A1 US5097034 US4664695 US20020123436 WO1986006081A1 WO2007039080A1 WO1993015134A2 EP1816004A1 EP1513535B1 EP1473335B1 US4097278 WO2007013651A2 US4101430 US6403621 US4552858 US6203972 EP0099227A2 EP1086969B1 US4370308 US20040041124 WO2008030385A2 EP1992338A2 WO2003094870A1 US20090064717 US4245060 EP0831697A1 EP1176007B1 US20060084015 WO2008079250A2 US5935772 US20060108049 US4408215 US20100239789 US4124392 EP0545300B1 US20060210924 EP0715625B1 US20050141166 US20020121206 US6096683 EP1757654A1 EP2163237A2 US5240659 EP1988104A1 EP0261962B1 US20100242766 US3985592 US7803958 US5439689 US20030186602 WO2008020028A1 US4614707 US7553577 US7618762 US20040180044 US6919126 US4743528 US4256494 US4923791 US20020076578 EP0506465A3 US20050204952 US4301236 EP1544193A1 EP1390342A2 US20020136946 EP1445649A1 WO2008104427A1 US20040175639 US4614602 US7528448 US5614593 EP1550700A1 US20090197991 US6444356 US20060177496 US7507773 US20030004225 US20090236565 EP0243100B1 WO2002018620A2 EP0126455A2 US7683204 US20030035917 EP0700277B1 US20050158383 US20050142484 EP1574532A1 USRE38624 US7052631 EP1377985B1 US20060025416 US20030124338 EP0749847A1 US5663176 EP1945174A1 WO2006128070A2 US5084098 US7851482
KEGG Ligand C14214
Mcule MCULE-8727957434
MolPort MolPort-003-665-474
Nikkaji J3.882B
PDBe DB7
PubChem 3026
PubChem: Thomson Pharma 14893324
SureChEMBL SCHEMBL24051
ZINC ZINC01693431

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