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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL139055
CHEMBL139055
Compound Name ISOPROPYL PALMITATE
ChEMBL Synonyms ISOPROPYL PALMITATE
Max Phase 0
Trade Names
Molecular Formula C19H38O2

Additional synonyms for CHEMBL139055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCC(=O)OC(C)C
Standard InChI InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19( ...
Download InChI
Standard InChI Key XUGNVMKQXJXZCD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL139055

Molecule Features

CHEMBL139055 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 ISOPROPYL PALMITATE
The Cochrane Collaboration ISOPROPYL PALMITATE

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 CHEMBL139055. 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
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL299 Protein kinase C alpha Homo sapiens 1.000
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.995
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.991
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.989
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.987
CHEMBL2409 Epoxide hydratase Homo sapiens 0.977
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.977
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.969
CHEMBL3691 Autotaxin Homo sapiens 0.881
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.867
CHEMBL1795101 Peptide deformylase Escherichia coli 0.753
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.724
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.636
CHEMBL2966 Adenosine deaminase Bos taurus 0.629
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.503
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.419
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.388
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.319



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 1.000
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL299 Protein kinase C alpha Homo sapiens 0.999
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.998
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.987
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.983
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.982
CHEMBL2409 Epoxide hydratase Homo sapiens 0.978
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.969
CHEMBL3691 Autotaxin Homo sapiens 0.932
CHEMBL2714 Pepsin A Sus scrofa 0.832
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.831
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.810
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.758
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 0.669
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.660
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.643
CHEMBL2966 Adenosine deaminase Bos taurus 0.570
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.563

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
298.5 298.2872 6.42 15 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 8.27 8.27 0 21 0.26

Structural Alerts

There are 10 structural alerts for CHEMBL139055. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XUGNVMKQXJXZCD-UHFFFAOYSA-N
PubChem SID: 144205638 SID: 170465544 SID: 26757545
Wikipedia Isopropyl_palmitate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL139055



ACToR 142-91-6
Brenda 126398
ChEBI 84262
ChemicalBook CB0451826
eMolecules 495289
EPA CompTox Dashboard DTXSID9027104
FDA SRS 8CRQ2TH63M
Human Metabolome Database HMDB0035474
IBM Patent System 370717368CF9C652717766AFA0AE2F71
LipidMaps LMFA07010675
Metabolights MTBLC84262
MolPort MolPort-003-929-332
Nikkaji J11.002G
PubChem 8907
PubChem: Thomson Pharma 15419373
SureChEMBL SCHEMBL7743
ZINC ZINC000008214589

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