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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL207602
CHEMBL207602
Compound Name ISOPROPYL MYRISTATE
ChEMBL Synonyms ISOPROPYL MYRISTATE | ESTERGEL
Max Phase 0
Trade Names
Molecular Formula C17H34O2

Additional synonyms for CHEMBL207602 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCC(=O)OC(C)C
Standard InChI InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19- ...
Download InChI
Standard InChI Key AXISYYRBXTVTFY-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL207602

Molecule Features

CHEMBL207602 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 MYRISTATE
The Cochrane Collaboration ISOPROPYL MYRISTATE

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 CHEMBL207602. 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
270.5 270.2559 5.64 13 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
- - 7.25 7.25 0 19 0.32

Structural Alerts

There are 10 structural alerts for CHEMBL207602. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AXISYYRBXTVTFY-UHFFFAOYSA-N
PubChem SID: 144205633 SID: 144209263 SID: 144213488 SID: 170465683 SID: 26757488

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL207602



ACToR 110-27-0
ChEBI 90027
ChemicalBook CB9482638
DrugBank DB13966
eMolecules 485220
EPA CompTox Dashboard DTXSID0026838
FDA SRS 0RE8K4LNJS
Human Metabolome Database HMDB0040392
IBM Patent System 1E5F08E2CF57BCA27083A64D218A65F8
LipidMaps LMFA07010677
MolPort MolPort-003-927-101
Nikkaji J10.110I
NMRShiftDB 10008715
PubChem 8042
PubChem: Thomson Pharma 14824118
SureChEMBL SCHEMBL2442
ZINC ZINC000008214588

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