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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL190677
CHEMBL190677
Compound Name BENZOIN
ChEMBL Synonyms BENZOIN TINCTURE | BENZOIN
Max Phase 4 (Approved)
Trade Names
Molecular Formula C14H12O2

Additional synonyms for CHEMBL190677 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C(=O)c1ccccc1)c2ccccc2
Standard InChI InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10 ...
Download InChI
Standard InChI Key ISAOCJYIOMOJEB-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL190677

Molecule Features

CHEMBL190677 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov BENZOIN
The Cochrane Collaboration BENZOIN

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 CHEMBL190677. 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
CHEMBL3180 Carboxylesterase 2 Homo sapiens 1.000
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.999
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.771
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.446
CHEMBL238 Dopamine transporter Homo sapiens 0.439
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.400
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.369
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.338
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.316



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3180 Carboxylesterase 2 Homo sapiens 1.000
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.579
CHEMBL2474 Methionine aminopeptidase 1 Homo sapiens 0.509
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.341
CHEMBL238 Dopamine transporter Homo sapiens 0.258
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
212.3 212.0837 2.6 3 37.3 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.28 - 2.16 2.16 2 16 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL190677. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ISAOCJYIOMOJEB-UHFFFAOYSA-N
PubChem SID: 144204677 SID: 144209086 SID: 144213107 SID: 170465507 SID: 17390021 SID: 26752995 SID: 56463440
Wikipedia Benzoin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL190677



ACToR 8050-35-9 9000-05-9 119-53-9 579-44-2
BindingDB 22728
Brenda 4226 72227
ChEBI 17682
ChemicalBook CB1359956 CB4359957
DrugBank DB14020
DrugCentral 4663
eMolecules 479815
EPA CompTox Dashboard DTXSID1020144
Human Metabolome Database HMDB0032039
IBM Patent System FBAC0B0DBE2F6CC0A4BAD6CE5977C58E
KEGG Ligand C01408
Mcule MCULE-7039379354
MolPort MolPort-001-768-888
Nikkaji J52.646K J20.621K
NMRShiftDB 10022001
PubChem 8400
PubChem: Thomson Pharma 15414573
Rhea 17682
SureChEMBL SCHEMBL145

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