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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL935
CHEMBL935
Compound Name PENTAMIDINE ISETHIONATE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H24N4O2.C2H6O4S

Additional synonyms for CHEMBL935 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
Standard InChI InChI=1S/C19H24N4O2.C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12 ...
Download InChI
Standard InChI Key NYRHYBFMOOPIRI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL935

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 CHEMBL935. 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 CHEMBL935. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NYRHYBFMOOPIRI-UHFFFAOYSA-N
PubChem SID: 11112938 SID: 11533059 SID: 124882733 SID: 17388789 SID: 26747405 SID: 26747406 SID: 26753136 SID: 489585 SID: 56422094

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL935



eMolecules 749601
PubChem 359323

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