Detailed information for compound 77195

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.582 | Formula: C21H25N5O7S2
  • H donors: 3 H acceptors: 6 LogP: 1.71 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)C1CCCN1C(=O)NS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C21H25N5O7S2/c1-14-5-9-16(10-6-14)35(31,32)25-21(28)26-13-3-4-18(26)19(27)23-15-7-11-17(12-8-15)34(29,30)24-20(22)33-2/h5-12,18H,3-4,13H2,1-2H3,(H2,22,24)(H,23,27)(H,25,28)
  • InChiKey: NNMPILZZNJWCRN-UHFFFAOYSA-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, 2 (trypsin 2) References
Homo sapiens protease, serine, 1 (trypsin 1) References
Homo sapiens protease, serine, 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus 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
Loa Loa (eye worm) hypothetical protein 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
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
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 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 3 261 aa 234 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.0362 0.8097 0.5
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0362 0.8097 0.5
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.0362 0.8097 0.5
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0362 0.8097 1
Echinococcus multilocularis 0.0362 0.8097 0.8091
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.0362 0.8097 1
Brugia malayi Pre-SET motif family protein 0.0245 0.5206 0.6416
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.0362 0.8097 0.5
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.0362 0.8097 0.8097
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.0362 0.8097 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0344 0.7673 0.9474
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0362 0.8097 0.5
Loa Loa (eye worm) hypothetical protein 0.0344 0.7673 0.9474
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0245 0.5206 0.6416
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.0158 0.3065 0.5
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0362 0.8097 1
Echinococcus multilocularis expressed protein 0.0439 1 1
Brugia malayi Trypsin family protein 0.0344 0.7673 0.9474
Loa Loa (eye worm) hypothetical protein 0.0344 0.7673 0.9474
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0032 0.0032
Mycobacterium ulcerans hypothetical protein 0.0158 0.3065 0.5
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.0362 0.8097 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0344 0.7673 0.9474
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0362 0.8097 0.5
Brugia malayi protein-S isoprenylcysteine O-methyltransferase, putative 0.0362 0.8097 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0362 0.8097 1
Onchocerca volvulus 0.0319 0.705 0.9185
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.0362 0.8097 1
Onchocerca volvulus 0.0344 0.7673 1
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0362 0.8097 0.5
Onchocerca volvulus 0.0278 0.6041 0.7864
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.0362 0.8097 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 63 nM Inhibitory activity against human thrombin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 63 nM Inhibitory activity against human thrombin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 1500 nM Inhibitory activity against human trypsin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 1500 nM Inhibitory activity against human trypsin (using Chromozym TH as the substrate) ChEMBL. 10794696

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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