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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL272485
CHEMBL272485
Compound Name DIBUTYL PHTHALATE
ChEMBL Synonyms DIBUTYL PHTHALATE | DIBUTYLPHTHALATE
Max Phase 4 (Approved)
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

Sources

  • Manually Added Drugs
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL272485

Molecule Features

CHEMBL272485 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov DIBUTYL PHTHALATE
The Cochrane Collaboration DIBUTYL PHTHALATE

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 0.992
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.981
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.975
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.954
CHEMBL299 Protein kinase C alpha Homo sapiens 0.942
CHEMBL1875 Serotonin 4 (5-HT4) receptor Homo sapiens 0.939
CHEMBL4317 Serotonin 4 (5-HT4) receptor Rattus norvegicus 0.931
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.910
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.837
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.810
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.694
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.365
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.273
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.263
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.239
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.985
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.962
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.949
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.925
CHEMBL299 Protein kinase C alpha Homo sapiens 0.917
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.879
CHEMBL4317 Serotonin 4 (5-HT4) receptor Rattus norvegicus 0.827
CHEMBL1875 Serotonin 4 (5-HT4) receptor Homo sapiens 0.709
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.655
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.632
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.550
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.514
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.374
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.216

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

Structural Alerts

There are 4 structural alerts for CHEMBL272485. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03B - INSECTICIDES AND REPELLENTS
P03BX - Other insecticides and repellents
P03BX03 - dibutylphthalate

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
BindingDB 50371946
Brenda 26534 18433
ChEBI 34687
DrugCentral 4414
eMolecules 483124
EPA CompTox Dashboard DTXSID2021781
FDA SRS 2286E5R2KE
Guide to Pharmacology 6295
Human Metabolome Database HMDB0033244
IBM Patent System 62949DF1392BE51E50EB6B656CCB6DA0
KEGG Ligand C14214
Mcule MCULE-8727957434
Metabolights MTBLC34687
MolPort MolPort-003-665-474
Nikkaji J3.882B
PDBe DB7
PubChem 3026
PubChem: Thomson Pharma 14893324
SureChEMBL SCHEMBL24051
ZINC ZINC000001693431

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