Molecule Details
| InChIKey | AUZONCFQVSMFAP-UHFFFAOYSA-N |
|---|---|
| Compound Name | Disulfiram |
| Canonical SMILES | CCN(CC)C(=S)SSC(=S)N(CC)CC |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 15 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.5 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00822 |
|---|---|
| Drug Name | Disulfiram |
| CAS Number | 97-77-8 |
| Groups | approved investigational |
| ATC Codes | P03AA04 P03AA54 N07BB01 |
| Description | A carbamate derivative used as an alcohol deterrent. It is a relatively nontoxic substance when administered alone, but markedly alters the intermediary metabolism of alcohol. When alcohol is ingested after administration of disulfiram, blood acetaldehyde concentrations are increased, followed by fl... |
Categories: Acetyl Aldehyde Dehydrogenase Inhibitors Acids, Acyclic Agents that reduce seizure threshold Alcohol Deterrents Aldehyde Dehydrogenase Inhibitor Antiparasitic Products, Insecticides and Repellents BSEP/ABCB11 Substrates Carbamates Central Nervous System Agents Cytochrome P-450 CYP2E1 Inhibitors Cytochrome P-450 CYP2E1 Inhibitors (strength unknown) Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Disulfides Drugs Used in Addictive Disorders Drugs Used in Alcohol Dependence Ectoparasiticides, Incl. Scabicides Ectoparasiticides, Incl. Scabicides, Insecticides and Repellents Enzyme Inhibitors Nervous System Potential QTc-Prolonging Agents QTc Prolonging Agents Sulfides Sulfur Compounds Sulfur Containing Products Thiocarbamates
Cross-references: BindingDB: 50058655 ChEBI: 4659 CHEMBL964 ChemSpider: 3005 Drugs Product Database (DPD): 5805 C01692 D00131 PharmGKB: PA449376 PubChem:3117 PubChem:46506008 RxCUI: 3554 Therapeutic Targets Database: DAP000012 Wikipedia: Disulfiram ZINC: ZINC000001529266
Target Activities (15)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q96JB6 | LOXL4 | Homo sapiens | Human | PF01186 PF00530 | 7.2 | IC50 | ChEMBL;BindingDB |
| P58215 | LOXL3 | Homo sapiens | Human | PF01186 PF00530 | 7.0 | IC50 | ChEMBL;BindingDB |
| P00352 | ALDH1A1 | Homo sapiens | Human | PF00171 | 6.9 | IC50 | ChEMBL;BindingDB |
| Q9Y4K0 | LOXL2 | Homo sapiens | Human | PF01186 PF00530 | 6.8 | IC50 | ChEMBL;BindingDB |
| P0DMS8 | ADORA3 | Homo sapiens | Human | PF00001 | 6.6 | IC50 | ChEMBL |
| P28300 | LOX | Homo sapiens | Human | PF01186 | 6.5 | IC50 | ChEMBL;BindingDB |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL |
| P57764 | GSDMD | Homo sapiens | Human | PF04598 PF17708 | 6.4 | IC50 | ChEMBL |
| O43175 | PHGDH | Homo sapiens | Human | PF00389 PF02826 PF19304 | 6.2 | IC50 | ChEMBL |
| Q99685 | MGLL | Homo sapiens | Human | PF12146 | 6.2 | IC50 | ChEMBL;BindingDB |
| P09467 | FBP1 | Homo sapiens | Human | PF00316 PF18913 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q96KQ7 | EHMT2 | Homo sapiens | Human | PF00023 PF12796 PF21533 PF05033 PF00856 | 6.2 | IC50 | ChEMBL;BindingDB |
| P41597 | CCR2 | Homo sapiens | Human | PF00001 | 6.0 | Ki | ChEMBL |
| P0DTD1 | rep | Severe acute respiratory syndrome coronavirus 2 | Pathogen | PF13087 PF16251 PF11501 PF12379 PF12124 PF11633 PF06471 PF06460 PF09401 PF20631 PF20633 PF20632 PF19215 PF19216 PF19219 PF19211 PF19218 PF16348 PF19217 PF19213 PF08716 PF08717 PF08710 PF08715 PF06478 PF01661 PF05409 PF00680 | 6.4 | IC50 | ChEMBL;BindingDB |
| O97438 | CBK | Giardia intestinalis | Pathogen | PF00696 | 6.2 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (7)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05181 | CYP2E1 | Cytochrome P450 2E1 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| P05091 | ALDH2 | Aldehyde dehydrogenase, mitochondrial | inhibitor | targets |
| P09172 | DBH | Dopamine beta-hydroxylase | inhibitor | targets |
| P51648 | P51648 | Aldehyde dehydrogenase family 3 member A2 | inhibitor | targets |
| O95342 | ABCB11 | Bile salt export pump | substrate | transporters |