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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL361506
CHEMBL361506
Compound Name PENTAMIDINE DIISETHIONATE
ChEMBL Synonyms PENTAM | PENTAMIDINE ISETHIONATE | NEBUPENT | Pentamidine diisethionate
Max Phase 4 (Approved)
Trade Names NEBUPENT | PENTAM | PENTAMIDINE ISETHIONATE
Molecular Formula C23H36N4O10S2

Additional synonyms for CHEMBL361506 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1.OCCS(=O)(=O)O.OCCS(= ...
Download SMILES
Standard InChI InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-1 ...
Download InChI
Standard InChI Key YBVNFKZSMZGRAD-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • 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


CHEMBL361506

Molecule Features

CHEMBL361506 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA DailyMed PubMed
Kinetoplast DNA inhibitor Kinetoplast DNA DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LEISHMANIASISD007896EFO:0005044LEISHMANIASIS4ATC
TRYPANOSOMIASISD014352DOID:10113TRYPANOSOMIASIS4ClinicalTrials
ATC

Clinical Data

ClinicalTrials.gov PENTAMIDINE DIISETHIONATE
The Cochrane Collaboration PENTAMIDINE DIISETHIONATE

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 CHEMBL361506. 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
CHEMBL3018 Matriptase Homo sapiens 1.000
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL3991 Coagulation factor VII Homo sapiens 1.000
CHEMBL244 Coagulation factor X Homo sapiens 0.993
CHEMBL3769 Trypsin I Bos taurus 0.992
CHEMBL3656 Coagulation factor X Bos taurus 0.974
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.970
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.947
CHEMBL1741195 Enteropeptidase Homo sapiens 0.909
CHEMBL3318 Tyrosinase Agaricus bisporus 0.594
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.574
CHEMBL264 Histamine H3 receptor Homo sapiens 0.374
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.306
CHEMBL2617 Tryptase beta-1 Homo sapiens 0.230



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL3243909 Glandular kallikrein Sus scrofa 1.000
CHEMBL3018 Matriptase Homo sapiens 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL3769 Trypsin I Bos taurus 1.000
CHEMBL3991 Coagulation factor VII Homo sapiens 0.999
CHEMBL3656 Coagulation factor X Bos taurus 0.999
CHEMBL244 Coagulation factor X Homo sapiens 0.999
CHEMBL4471 Thrombin Bos taurus 0.998
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.995
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.979
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.907
CHEMBL1741195 Enteropeptidase Homo sapiens 0.887
CHEMBL2617 Tryptase beta-1 Homo sapiens 0.714
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.591
CHEMBL2319 Kallikrein 1 Homo sapiens 0.498
CHEMBL4472 Trypsin II Bos taurus 0.467
CHEMBL4444 Vitamin K-dependent protein C Homo sapiens 0.466

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
340.4 340.1899 2.66 10 118.2 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.5 2.85 -.15 2 25 0.3

Structural Alerts

There are 8 structural alerts for CHEMBL361506. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01C - AGENTS AGAINST LEISHMANIASIS AND TRYPANOSOMIASIS
P01CX - Other agents against leishmaniasis and trypanosomiasis
P01CX01 - pentamidine isethionate

ChemSpider ChemSpider:YBVNFKZSMZGRAD-UHFFFAOYSA-N
DailyMed pentamidine isethionate
PubChem SID: 144204293 SID: 144208920 SID: 144210632 SID: 170464786

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL361506



ACToR 140-64-7
Brenda 38914
ChEBI 7977
eMolecules 508176
EPA CompTox Dashboard DTXSID5023796
FDA SRS V2P3K60DA2
Mcule MCULE-6357662093
MolPort MolPort-003-665-497
PubChem 8813
PubChem: Thomson Pharma 24712596
SureChEMBL SCHEMBL33615

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