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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1441
CHEMBL1441
Compound Name ETHIONAMIDE
ChEMBL Synonyms ETHIONAMIDE | TRECATOR | 1314 TH | TRECATOR-SC
Max Phase 4 (Approved)
Trade Names TRECATOR | TRECATOR-SC
Molecular Formula C8H10N2S

Additional synonyms for CHEMBL1441 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1cc(ccn1)C(=S)N
Standard InChI InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,( ...
Download InChI
Standard InChI Key AEOCXXJPGCBFJA-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • 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


CHEMBL1441

Molecule Features

CHEMBL1441 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Enoyl-[acyl-carrier-protein] reductase inhibitor Enoyl-[acyl-carrier-protein] reductase PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OsteomyelitisD010019EFO:0003102osteomyelitis0ClinicalTrials
Tuberculosis, Multidrug-ResistantD018088EFO:0007381multidrug-resistant tuberculosis2ClinicalTrials

Clinical Data

ClinicalTrials.gov ETHIONAMIDE
The Cochrane Collaboration ETHIONAMIDE

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 CHEMBL1441. 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
CHEMBL3318 Tyrosinase Agaricus bisporus 0.627
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.584
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.437
CHEMBL3268 PI4-kinase beta subunit Homo sapiens 0.327

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3318 Tyrosinase Agaricus bisporus 0.994
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.638
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.518

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
166.3 166.0565 1.28 2 38.91 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.14 4.34 1.17 1.17 1 11 0.67

Structural Alerts

There are 2 structural alerts for CHEMBL1441. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J04 - ANTIMYCOBACTERIALS
J04A - DRUGS FOR TREATMENT OF TUBERCULOSIS
J04AD - Thiocarbamide derivatives
J04AD03 - ethionamide

ChemSpider ChemSpider:AEOCXXJPGCBFJA-UHFFFAOYSA-N
DailyMed ethionamide
PubChem SID: 104171307 SID: 11112402 SID: 11532957 SID: 144209607 SID: 144213086 SID: 170465169 SID: 17389895 SID: 26752898 SID: 56422118 SID: 85148756
Wikipedia Ethionamide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1441



ACToR 536-33-4 5261-38-1
Atlas ethionamide
Brenda 156877 2142
ChEBI 4885
ChemicalBook CB1292374
DrugBank DB00609
DrugCentral 1083
eMolecules 538116
EPA CompTox Dashboard DTXSID0020577
FDA SRS OAY8ORS3CQ
Human Metabolome Database HMDB0014747
IBM Patent System 216B606B4D2E0937C7BEAFB6547D3A65
KEGG Ligand C07665
LINCS LSM-5620
Mcule MCULE-1322319906
MolPort MolPort-000-159-777
NIH Clinical Collection SAM002554899
Nikkaji J2.066D
NMRShiftDB 20208897
PharmGKB PA164768738
PubChem 2761171
PubChem: Drugs of the Future 92309393
PubChem: Thomson Pharma 15413224
Rhea 4885
Selleck Ethionamide
SureChEMBL SCHEMBL27007
ZINC ZINC000003872520

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