Detailed information for compound 152311

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.488 | Formula: C21H21N5O3S
  • H donors: 2 H acceptors: 4 LogP: 1.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CC[C@@H]1NS(=O)(=O)c1ccc2c(c1)nccc2)Cc1cccc(c1)C(=N)N
  • InChi: 1S/C21H21N5O3S/c22-20(23)16-4-1-3-14(11-16)13-26-10-8-18(21(26)27)25-30(28,29)17-7-6-15-5-2-9-24-19(15)12-17/h1-7,9,11-12,18,25H,8,10,13H2,(H3,22,23)/t18-/m0/s1
  • InChiKey: YFLTUWNFFLMGOV-SFHVURJKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni d-amino acid oxidase 0.0365 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.2862 0.2862
Schistosoma mansoni fad oxidoreductase 0.003 0.0267 0.0267
Chlamydia trachomatis D-amino acid dehydrogenase 0.003 0.0267 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.003 0.0267 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.003 0.0267 0.4477
Loa Loa (eye worm) hypothetical protein 0.003 0.0267 0.0267
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.003 0.0267 1
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.003 0.0267 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.003 0.0267 1
Leishmania major hypothetical protein, conserved 0.003 0.0267 1
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.0707 0.0707
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.003 0.0267 0.0931
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.0595 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0516 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.003 0.0267 0.5
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.003 0.0267 0.4477
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.003 0.0267 0.5
Onchocerca volvulus 0.012 0.2862 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.003 0.0267 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.003 0.0267 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.0595 0.0595
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.0595 0.208
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.003 0.0267 1
Schistosoma mansoni fad oxidoreductase 0.003 0.0267 0.0267
Onchocerca volvulus Putative fad oxidoreductase 0.003 0.0267 0.0931
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0516 0.5
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.003 0.0267 0.0267
Schistosoma mansoni NAD dehydrogenase 0.003 0.0267 0.0267
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.003 0.0267 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.003 0.0267 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.003 0.0267 0.5
Loa Loa (eye worm) hypothetical protein 0.012 0.2862 0.2862
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.003 0.0267 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.003 0.0267 0.4477
Leishmania major hypothetical protein, conserved 0.003 0.0267 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.0595 1
Brugia malayi Trypsin family protein 0.012 0.2862 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.003 0.0267 0.5
Onchocerca volvulus 0.0106 0.2474 0.8644
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.2862 0.2862
Brugia malayi RE18450p 0.003 0.0267 0.0931
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.003 0.0267 0.0267
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.003 0.0267 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.003 0.0267 0.0931
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.003 0.0267 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0365 1 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.003 0.0267 0.4477
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.003 0.0267 0.5
Loa Loa (eye worm) hypothetical protein 0.012 0.2862 0.2862
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.003 0.0267 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.003 0.0267 0.0931
Loa Loa (eye worm) hypothetical protein 0.0036 0.0435 0.0435
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0335 0.9115 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0267 0.0267
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0365 1 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.003 0.0267 1
Brugia malayi cDNA sequence BC016226 0.003 0.0267 0.0931
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.0707 0.0707
Loa Loa (eye worm) hypothetical protein 0.003 0.0267 0.0267
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.003 0.0267 0.0931
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.003 0.0267 0.0267
Toxoplasma gondii hypothetical protein 0.003 0.0267 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.42 uM Binding affinity against serine protease Coagulation factor X ChEMBL. 10509929
Ki (binding) = 0.42 uM Binding affinity against serine protease Coagulation factor X ChEMBL. 10509929
Ki (binding) > 2.9 uM Binding affinity against trypsin ChEMBL. 10509929
Ki (binding) > 2.9 uM Binding affinity against trypsin ChEMBL. 10509929
Ki (binding) > 4 uM Binding affinity against thrombin ChEMBL. 10509929
Ki (binding) > 4 uM Binding affinity against thrombin ChEMBL. 10509929

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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