ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120563
CHEMBL120563
Compound Name THIRAM
ChEMBL Synonyms REZIFILM | SQ 1489 | NSC-1771 | THIRAM
Max Phase 0
Trade Names
Molecular Formula C6H12N2S4

Additional synonyms for CHEMBL120563 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C(=S)SSC(=S)N(C)C
Standard InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
Standard InChI Key KUAZQDVKQLNFPE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL120563

Molecule Features

CHEMBL120563 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ECTOPARASITIC INFESTATIONSD004478EFO:0001067PARASITIC INFECTION4ATC

Clinical Data

ClinicalTrials.gov THIRAM
The Cochrane Collaboration THIRAM

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 CHEMBL120563. 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
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.999
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.627
CHEMBL3637 Alpha-1a adrenergic receptor Oryctolagus cuniculus 0.620
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.283
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.227

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4191 Monoglyceride lipase Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.583
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.354
CHEMBL3637 Alpha-1a adrenergic receptor Oryctolagus cuniculus 0.232

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
240.4 239.9883 4.2 5 121.26 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .87 1.79 1.79 0 12 0.53

Structural Alerts

There are 14 structural alerts for CHEMBL120563. 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
P03AA - Sulfur containing products
P03AA05 - thiram

FRAC M - MULTI-SITE CONTACT ACTIVITY
M1 - MULTI-SITE CONTACT ACTIVITY
M1M3 - DITHIOCARBAMATES AND RELATIVES
M1M3A - DITHIOCARBAMATES AND RELATIVES
M1M3A6 - THIRAM
ChemSpider ChemSpider:KUAZQDVKQLNFPE-UHFFFAOYSA-N
PubChem SID: 11532980 SID: 144204701 SID: 144208767 SID: 144211419 SID: 170465664 SID: 17389717 SID: 26747381 SID: 26753057 SID: 490901 SID: 68535

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120563



ACToR 12680-07-8 137-26-8
BindingDB 43362
Brenda 6965 7523
ChEBI 9495
DrugCentral 3601
eMolecules 510283
EPA CompTox Dashboard DTXSID5021332
FDA SRS 0D771IS0FH
IBM Patent System 988C95D8F0EEF3A0ED1AED2B64688F85
KEGG Ligand C11160
Mcule MCULE-4171536161
MolPort MolPort-002-317-292
Nikkaji J2.949A
NMRShiftDB 20198917
PubChem 5455
PubChem: Thomson Pharma 14941556
SureChEMBL SCHEMBL21144
ZINC ZINC000001532176

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