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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1378024
CHEMBL1378024
Compound Name PROTIONAMIDE
ChEMBL Synonyms TREVINTIX | PETEHA | PROTIONAMIDE | RP 9778 | TH-1321 | PROTHIONAMIDE | EKTEBIN
Max Phase 4 (Approved)
Trade Names PETEHA | TREVINTIX | EKTEBIN
Molecular Formula C9H12N2S

Additional synonyms for CHEMBL1378024 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(ccn1)C(=S)N
Standard InChI InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2, ...
Download InChI
Standard InChI Key VRDIULHPQTYCLN-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1378024

Molecule Features

CHEMBL1378024 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
TuberculosisD014376Orphanet:3389Tuberculosis3ClinicalTrials

Clinical Data

ClinicalTrials.gov PROTIONAMIDE
The Cochrane Collaboration PROTIONAMIDE

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 CHEMBL1378024. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.500
CHEMBL3318 Tyrosinase Agaricus bisporus 0.243

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3318 Tyrosinase Agaricus bisporus 0.959
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.494
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
180.3 180.0721 1.67 3 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 4.39 1.68 1.68 1 12 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL1378024. 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
J04AD01 - protionamide

ChemSpider ChemSpider:VRDIULHPQTYCLN-UHFFFAOYSA-N
PubChem SID: 121269830 SID: 144205016 SID: 170465795 SID: 174006232 SID: 26749033 SID: 50085874 SID: 865168

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1378024



ACToR 14222-60-7
ChEBI 32066
DrugBank DB12667
DrugCentral 2314
eMolecules 1988678
EPA CompTox Dashboard DTXSID7045940
FDA SRS 76YOO33643
IBM Patent System 910B187CADF61084EBFE63E88F670653
LINCS LSM-4210
Mcule MCULE-3817450515
MolPort MolPort-000-159-776
Nikkaji J3.442H
PubChem 666418
PubChem: Thomson Pharma 15120619
Selleck protionamide-prothionamide
SureChEMBL SCHEMBL74572
ZINC ZINC000003874803

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