ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1239
CHEMBL1239
Compound Name BENZYL BENZOATE
ChEMBL Synonyms Vanzoate | Benzyl benzoate | Mange Treatment | Scabanca
Max Phase 4 (Approved)
Trade Names Vanzoate | Scabanca | Mange Treatment | Benzyl benzoate
Molecular Formula C14H12O2

Additional synonyms for CHEMBL1239 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(OCc1ccccc1)c2ccccc2
Standard InChI InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8 ...
Download InChI
Standard InChI Key SESFRYSPDFLNCH-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1239

Molecule Features

CHEMBL1239 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:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available Expert

Clinical Data

ClinicalTrials.gov BENZYL BENZOATE
The Cochrane Collaboration BENZYL BENZOATE

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 CHEMBL1239. 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
CHEMBL2382 Calpain 2 Homo sapiens 0.998
CHEMBL3891 Calpain 1 Homo sapiens 0.995
CHEMBL248 Leukocyte elastase Homo sapiens 0.990
CHEMBL4072 Cathepsin B Homo sapiens 0.951
CHEMBL3837 Cathepsin L Homo sapiens 0.861
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.689
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.684
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.645
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.525
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.513
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.458
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.411
CHEMBL2730 Protein-glutamine gamma-glutamyltransferase Homo sapiens 0.358
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.258
CHEMBL268 Cathepsin K Homo sapiens 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2382 Calpain 2 Homo sapiens 0.991
CHEMBL248 Leukocyte elastase Homo sapiens 0.988
CHEMBL3891 Calpain 1 Homo sapiens 0.971
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.900
CHEMBL4072 Cathepsin B Homo sapiens 0.852
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.827
CHEMBL2730 Protein-glutamine gamma-glutamyltransferase Homo sapiens 0.738
CHEMBL3837 Cathepsin L Homo sapiens 0.691
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.497
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.490
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.410
CHEMBL2323 Cathepsin B Bos taurus 0.363
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.348
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.312
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.305
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.256

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
212.2 212.0837 3.27 4 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.81 3.81 2 16 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL1239. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AX - Other ectoparasiticides, incl. scabicides
P03AX01 - benzyl benzoate

ChemSpider ChemSpider:SESFRYSPDFLNCH-UHFFFAOYSA-N
PubChem SID: 144204925 SID: 144208535 SID: 144213729 SID: 170465382 SID: 26748657 SID: 26753738 SID: 47193672
Wikipedia Benzyl_benzoate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1239



ACToR 95931-02-5 120-51-4
BindingDB 50134035
Brenda 40704
ChEBI 41237
DrugBank DB00676
DrugCentral 335
eMolecules 479707
EPA CompTox Dashboard DTXSID8029153
FDA SRS N863NB338G
Human Metabolome Database HMDB0014814
IBM Patent System B2B8744A1995FFACC2E1028E104E1B0C
Mcule MCULE-4369643785
Metabolights MTBLC41237
Nikkaji J5.327I
NMRShiftDB 10005811
PDBe BZM
PharmGKB PA164748881
PubChem 2345
PubChem: Thomson Pharma 15043108
Rhea 41237
SureChEMBL SCHEMBL3038
ZINC ZINC000000001021

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