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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1518
CHEMBL1518
Compound Name PROPYLTHIOURACIL
ChEMBL Synonyms Propacil | Prothyran | Thyreostat | PROPYLTHIOURACIL
Max Phase 4 (Approved)
Trade Names PROPYLTHIOURACIL | Prothyran | Thyreostat | Propacil
Molecular Formula C7H10N2OS

Additional synonyms for CHEMBL1518 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC1=CC(=O)NC(=S)N1
Standard InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3, ...
Download InChI
Standard InChI Key KNAHARQHSZJURB-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Open TG-GATEs
  • 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


CHEMBL1518

Molecule Features

CHEMBL1518 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Thyroid peroxidase inhibitor Thyroid peroxidase FDA PubMed
Type I iodothyronine deiodinase (Type-I 5'-deiodinase) (DIOI) (Type 1 DI) (5DI) inhibitor Type I iodothyronine deiodinase (Type-I 5'-deiodinase) (DIOI) (Type 1 DI) (5DI) PubMed

Clinical Data

ClinicalTrials.gov PROPYLTHIOURACIL
The Cochrane Collaboration PROPYLTHIOURACIL

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 CHEMBL1518. 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
CHEMBL2439 Myeloperoxidase Homo sapiens 0.998
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.904
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.880
CHEMBL1871 Androgen Receptor Homo sapiens 0.820
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 0.709
CHEMBL4349 N-acylsphingosine-amidohydrolase Homo sapiens 0.570
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.546
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.405
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.395
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.384
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 0.343
CHEMBL3318 Tyrosinase Agaricus bisporus 0.207
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2439 Myeloperoxidase Homo sapiens 1.000
CHEMBL3106 Thymidine phosphorylase Homo sapiens 0.979
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.810
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 0.801
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.753
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.632
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.429
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.384
CHEMBL1871 Androgen Receptor Homo sapiens 0.370
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.298
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.276
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.261
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 0.242

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
170.2 170.0514 1.38 2 48.65 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.63 - 1.15 1.03 1 11 0.66

Structural Alerts

There are 4 structural alerts for CHEMBL1518. 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
H03BA02 - propylthiouracil

ChemSpider ChemSpider:KNAHARQHSZJURB-UHFFFAOYSA-N
DailyMed propylthiouracil
PubChem SID: 11112111 SID: 144204433 SID: 144208939 SID: 144210600 SID: 170464965 SID: 17389748 SID: 174006773 SID: 26751509 SID: 855783
Wikipedia Propylthiouracil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1518



Atlas propylthiouracil
BindingDB 50133597
Brenda 4773 151046 68962
ChEBI 8502
ChemicalBook CB9777662
DrugBank DB00550
DrugCentral 2308
eMolecules 511717 711437 30151992
EPA CompTox Dashboard DTXSID5021209
FDA SRS 721M9407IY
Guide to Pharmacology 6650
Human Metabolome Database HMDB0014690
IBM Patent System 46602FE18F0C72F979A600341FA6D602
KEGG Ligand C07569
LINCS LSM-5592
Mcule MCULE-9403710688
MolPort MolPort-000-664-275 MolPort-000-145-889 MolPort-004-414-251
NIH Clinical Collection SAM002554926
Nikkaji J1.363C
NMRShiftDB 20096866
PDBe 3CJ
PharmGKB PA451156
PubChem 657298
PubChem: Thomson Pharma 14772576
Selleck Propylthiouracil
SureChEMBL SCHEMBL41239 SCHEMBL17375339
ZINC ZINC000004640636

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