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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1491306
CHEMBL1491306
Compound Name BENZYLTHIOURACIL
ChEMBL Synonyms BASDENE | BENZYLTHIOURACIL
Max Phase 4 (Approved)
Trade Names BASDENE
Molecular Formula C11H10N2OS

Additional synonyms for CHEMBL1491306 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(Cc2ccccc2)nc(S)n1
Standard InChI InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5- ...
Download InChI
Standard InChI Key PNXBXCRWXNESOV-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1491306

Molecule Features

CHEMBL1491306 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov BENZYLTHIOURACIL
The Cochrane Collaboration BENZYLTHIOURACIL

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 CHEMBL1491306. 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
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.996
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.620
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.543
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.438
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.294

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.985
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.897
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.440
CHEMBL1900 Aldose reductase Homo sapiens 0.405
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.381
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.293
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.262
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
218.3 218.0514 2.06 2 46.01 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 11.95 2.46 -.99 2 15 0.6

Structural Alerts

There are 5 structural alerts for CHEMBL1491306. To view alerts please click here.

Compound Cross References

ATC H - SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
H03 - THYROID THERAPY
H03B - ANTITHYROID PREPARATIONS
H03BA - Thiouracils
H03BA03 - benzylthiouracil

ChemSpider ChemSpider:PNXBXCRWXNESOV-UHFFFAOYSA-N
PubChem SID: 22402305

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1491306



ACToR 6336-50-1
Brenda 219109 22078
ChEBI 134902
DrugCentral 339
eMolecules 4898130 31239161 6767824
FDA SRS PZ35LUM333
IBM Patent System 9C2532592084204E60F5E1C8B8B09522
Mcule MCULE-2713247604
MolPort MolPort-002-872-683 MolPort-008-269-500
Nikkaji J206.933D
PubChem 685814
PubChem: Thomson Pharma 16615961 14994055
SureChEMBL SCHEMBL815137
ZINC ZINC000008580452

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