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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL964
CHEMBL964
Compound Name DISULFIRAM
ChEMBL Synonyms NSC-25953 | ANTABUSE | DISULFIRAM | ESPERAL
Max Phase 4 (Approved)
Trade Names ANTABUSE | ESPERAL | DISULFIRAM
Molecular Formula C10H20N2S4

Additional synonyms for CHEMBL964 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC
Standard InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/ ...
Download InChI
Standard InChI Key AUZONCFQVSMFAP-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • 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


CHEMBL964

Molecule Features

CHEMBL964 compound icon
Drug Type:Synthetic Small Molecule 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
Aldehyde dehydrogenase inhibitor Aldehyde dehydrogenase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AlcoholismD000437EFO:0003829alcohol dependence4ATC
ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
MelanomaD008545EFO:0002617metastatic melanoma2ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection1ClinicalTrials
MelanomaD008545EFO:0000756melanoma2ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence2ClinicalTrials
Ectoparasitic InfestationsD004478EFO:0001067parasitic infection4ATC
ATC
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma1ClinicalTrials
Amphetamine-Related DisordersD019969EFO:0004701metamphetamine dependence1ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials

Clinical Data

ClinicalTrials.gov DISULFIRAM
The Cochrane Collaboration DISULFIRAM

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 CHEMBL964. 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
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.953
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.430
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.413
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.301

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.834
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.602
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.442
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.320
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.287

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
296.6 296.0509 3.62 4 6.48 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
- .86 3.82 3.82 0 16 0.57

Structural Alerts

There are 14 structural alerts for CHEMBL964. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07B - DRUGS USED IN ADDICTIVE DISORDERS
N07BB - Drugs used in alcohol dependence
N07BB01 - disulfiram

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AA - Sulfur containing products
P03AA54 - disulfiram, combinations

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AA - Sulfur containing products
P03AA04 - disulfiram

ChemSpider ChemSpider:AUZONCFQVSMFAP-UHFFFAOYSA-N
DailyMed disulfiram
PubChem SID: 104171249 SID: 11111859 SID: 11111860 SID: 11533044 SID: 123060006 SID: 124881563 SID: 124881565 SID: 124881567 SID: 124881570 SID: 144203831 SID: 144210721 SID: 144214033 SID: 170464767 SID: 26747681 SID: 26747682 SID: 26753660 SID: 26753661 SID: 50107088 SID: 50107089 SID: 56422197 SID: 85231246 SID: 90340564
Wikipedia Disulfiram

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL964



ACToR 97-77-8 11078-22-1
Atlas disulfiram
BindingDB 50058655
Brenda 49442 986 135293 97207 155379 105599 12707
ChEBI 4659
ChemicalBook CB0476519
DrugBank DB00822
DrugCentral 928
eMolecules 28294932 531942
EPA CompTox Dashboard DTXSID1021322
FDA SRS TR3MLJ1UAI
Guide to Pharmacology 7168
Human Metabolome Database HMDB0014960
IBM Patent System 9978E1657AE11DB4668D9A59B2DB956D
KEGG Ligand C01692
LINCS LSM-5467
Mcule MCULE-1443050857
MolPort MolPort-001-792-519
NIH Clinical Collection SAM001247028
Nikkaji J3.980B
NMRShiftDB 30096629
PharmGKB PA449376
PubChem 3117
PubChem: Thomson Pharma 14751553
Selleck Disulfiram(Antabuse)
SureChEMBL SCHEMBL27213
ZINC ZINC000001529266

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