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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104251
CHEMBL2104251
Compound Name ENBUCRILATE
ChEMBL Synonyms ENBUCRILATE | INDERMIL | HISTOACRYL
Max Phase 4 (Approved)
Trade Names HISTOACRYL | INDERMIL
Molecular Formula C8H11NO2

Additional synonyms for CHEMBL2104251 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOC(=O)C(=C)C#N
Standard InChI InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
Standard InChI Key JJJFUHOGVZWXNQ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104251

Molecule Features

CHEMBL2104251 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HemorrhageD006470MP:0001914hemorrhage3ClinicalTrials

Clinical Data

ClinicalTrials.gov ENBUCRILATE
The Cochrane Collaboration ENBUCRILATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104251. 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
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.413
CHEMBL268 Cathepsin K Homo sapiens 0.360
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.248

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.332
CHEMBL268 Cathepsin K Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
153.2 153.079 1.41 4 50.09 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.53 1.53 0 11 0.27

Structural Alerts

There are 12 structural alerts for CHEMBL2104251. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JJJFUHOGVZWXNQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104251



ACToR 6606-65-1 25154-80-7
ChEBI 134778
ChemicalBook CB2929958
DrugBank DB12358
DrugCentral 3056
EPA CompTox Dashboard DTXSID5064417
FDA SRS F8CEP82QNP
IBM Patent System EE3D1C65F722871134DF8D4DDB0D0308
KEGG Ligand C13415
MolPort MolPort-006-118-202
Nikkaji J8.426C
NMRShiftDB 20031245
PubChem 23087
PubChem: Thomson Pharma 15120204
SureChEMBL SCHEMBL24796
ZINC ZINC000002033854

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