Detailed information for compound 76010

Basic information

Technical information
  • TDR Targets ID: 76010
  • Name: methyl N'-[4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3 -[(4-methylphenyl)sulfonylcarbamoylamino]prop anoylamino]propanoyl]amino]phenyl]sulfonylcar bamimidate
  • MW: 634.684 | Formula: C25H30N8O8S2
  • H donors: 6 H acceptors: 8 LogP: 0.42 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)NS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C25H30N8O8S2/c1-16-3-7-19(8-4-16)43(39,40)33-25(36)28-12-11-22(34)31-21(13-18-14-27-15-29-18)23(35)30-17-5-9-20(10-6-17)42(37,38)32-24(26)41-2/h3-10,14-15,21H,11-13H2,1-2H3,(H2,26,32)(H,27,29)(H,30,35)(H,31,34)(H2,28,33,36)/t21-/m0/s1
  • InChiKey: ISOCZHQYQZEBOH-NRFANRHFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-N-[4-[(E)-[amino(methoxy)methylene]amino]sulfonylphenyl]-3-(1H-imidazol-5-yl)-2-[3-(p-tolylsulfonylcarbamoylamino)propanoylamino]propanamide
  • N'-[4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-2-[[1-oxo-3-[[oxo-(p-tolylsulfonylamino)methyl]amino]propyl]amino]propyl]amino]phenyl]sulfonylcarbamimidic acid methyl ester
  • (2S)-N-[4-[(E)-[amino(methoxy)methylene]amino]sulfonylphenyl]-3-(1H-imidazol-5-yl)-2-[3-(tosylcarbamoylamino)propanoylamino]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protease, serine, 3 Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) References
Homo sapiens protease, serine, 2 (trypsin 2) References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi Trypsin family protein 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 3 261 aa 234 aa 25.2 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
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
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0079 0.1798 0.5004
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Leishmania major DNA polymerase eta, putative 0.0133 0.3466 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1384 0.5058
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Loa Loa (eye worm) hypothetical protein 0.0344 1 1
Echinococcus multilocularis dna polymerase kappa 0.0107 0.2646 0.7635
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0024 0.0092 0.0256
Plasmodium falciparum DNA repair protein REV1, putative 0.0024 0.0092 0.4392
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0417 0.1204
Brugia malayi Cytochrome P450 family protein 0.0049 0.0863 0.0863
Onchocerca volvulus 0.0025 0.0122 0.0122
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.1141 0.1141
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0344 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0417 0.0417
Entamoeba histolytica hypothetical protein 0.0035 0.0417 0.1339
Echinococcus granulosus Mastin 0.0025 0.0122 0.0352
Brugia malayi Trypsin family protein 0.0025 0.0122 0.0122
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0025 0.0122 0.0352
Leishmania major DNA damage repair protein, putative 0.0024 0.0092 0.0266
Leishmania major DNA polymerase kappa, putative 0.0024 0.0092 0.0266
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.1384 0.3852
Trichomonas vaginalis DNA polymerase eta, putative 0.0107 0.2646 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0025 0.0122 0.0122
Trypanosoma cruzi DNA damage repair protein, putative 0.0024 0.0092 0.0266
Entamoeba histolytica hypothetical protein 0.0035 0.0417 0.1339
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0028 0.021 0.0605
Echinococcus granulosus glycoprotein Antigen 5 0.0025 0.0122 0.0352
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.0863 0.0863
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0078 0.176 0.5078
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0122 0.0122
Giardia lamblia DINP protein human, muc B family 0.0085 0.198 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0137 0.3581 0.3581
Brugia malayi hypothetical protein 0.0035 0.0417 0.0417
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1384 0.5058
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.1384 0.1592
Entamoeba histolytica hypothetical protein 0.0035 0.0417 0.1339
Echinococcus multilocularis enteropeptidase 0.0025 0.0122 0.0352
Trypanosoma brucei unspecified product 0.0054 0.1009 0.2719
Brugia malayi follicle stimulating hormone receptor 0.0229 0.6444 0.6444
Trypanosoma brucei DNA polymerase IV, putative 0.01 0.2426 0.6919
Trypanosoma brucei unspecified product 0.0054 0.1009 0.2719
Loa Loa (eye worm) hypothetical protein 0.0133 0.3466 0.3466
Trypanosoma brucei DNA polymerase kappa, putative 0.0053 0.0978 0.2627
Echinococcus granulosus transmembrane protease serine 3 0.0025 0.0122 0.0352
Brugia malayi ImpB/MucB/SamB family protein 0.0078 0.176 0.176
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0122 0.0352
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.1271 0.1271
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0062 0.1271 0.3668
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1229 0.337
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0078 0.176 0.5078
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0137 0.3593 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0122 0.0118
Giardia lamblia Hypothetical protein 0.0056 0.1079 0.5231
Onchocerca volvulus 0.0344 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0122 0.0122
Trypanosoma cruzi DNA polymerase kappa, putative 0.0107 0.2646 0.7635
Trypanosoma cruzi DNA polymerase eta, putative 0.0079 0.1798 0.5188
Onchocerca volvulus 0.0025 0.0122 0.0122
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0062 0.1271 0.4617
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Giardia lamblia Flap structure-specific endonuclease 0.0028 0.021 0.0623
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.1271 0.3668
Echinococcus multilocularis transmembrane protease serine 3 0.0025 0.0122 0.0352
Plasmodium vivax flap endonuclease 1, putative 0.0028 0.021 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0025 0.0122 0.0352
Onchocerca volvulus 0.0025 0.0122 0.0122
Schistosoma mansoni flap endonuclease-1 0.0025 0.0126 0.0126
Plasmodium falciparum flap endonuclease 1 0.0028 0.021 1
Brugia malayi Trypsin-like protease protein 5 0.0025 0.0122 0.0122
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1384 0.1384
Plasmodium vivax DNA repair protein REV1, putative 0.0024 0.0092 0.4392
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0057 0.1092 0.3038
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0.0092 0.0266
Schistosoma mansoni terminal deoxycytidyl transferase 0.0078 0.176 0.176
Entamoeba histolytica deoxycytidyl transferase, putative 0.0078 0.176 1
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0028 0.021 0.0605
Schistosoma mansoni DNA polymerase eta 0.0133 0.3466 0.3466
Brugia malayi hypothetical protein 0.0025 0.0122 0.0122
Loa Loa (eye worm) trypsin family protein 0.0025 0.0122 0.0122
Brugia malayi Flap endonuclease-1 0.0028 0.021 0.021
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0085 0.198 0.5712
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Trypanosoma brucei DNA polymerase eta, putative 0.0133 0.3466 1
Echinococcus granulosus dna polymerase kappa 0.0107 0.2646 0.7635
Trypanosoma brucei DNA polymerase IV, putative 0.0107 0.2646 0.7571
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.1384 0.3993
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0122 0.0122
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.1271 0.3668
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0062 0.1271 0.4617
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0107 0.2646 1
Entamoeba histolytica hypothetical protein 0.0035 0.0417 0.1339
Schistosoma mansoni hypothetical protein 0.0025 0.0122 0.0122
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.1384 0.3993
Trypanosoma cruzi DNA damage repair protein, putative 0.0024 0.0092 0.0266
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1384 0.5058
Mycobacterium ulcerans DNA polymerase IV 0.0107 0.2646 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Schistosoma mansoni DNA polymerase IV / kappa 0.0024 0.0092 0.0092
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1229 0.337
Loa Loa (eye worm) hypothetical protein 0.0025 0.0122 0.0122
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Echinococcus granulosus dna polymerase eta 0.0133 0.3466 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.1384 0.3993
Brugia malayi Trypsin family protein 0.0025 0.0122 0.0122
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Trypanosoma cruzi DNA polymerase kappa, putative 0.0107 0.2646 0.7635
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0053 0.0978 0.0978
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0122 0.0122
Echinococcus multilocularis dna polymerase eta 0.0133 0.3466 1
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0028 0.021 0.0583
Trypanosoma brucei DNA polymerase IV, putative 0.0107 0.2646 0.7571
Loa Loa (eye worm) hypothetical protein 0.0025 0.0122 0.0122
Trypanosoma cruzi DNA polymerase kappa, putative 0.0107 0.2646 0.7635
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.198 0.5595
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0417 0.1204
Trypanosoma cruzi DNA polymerase eta, putative 0.0133 0.3466 1
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0137 0.3593 0.3593
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0078 0.176 0.176
Trypanosoma brucei DNA polymerase kappa, putative 0.0053 0.0978 0.2627
Echinococcus granulosus enteropeptidase 0.0025 0.0122 0.0352
Schistosoma mansoni hypothetical protein 0.0035 0.0417 0.0417
Leishmania major DNA polymerase eta, putative 0.0079 0.1798 0.5188
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1229 0.337
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0.0092 0.0266
Loa Loa (eye worm) hypothetical protein 0.0025 0.0122 0.0122
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Trypanosoma cruzi DNA polymerase kappa, putative 0.0107 0.2646 0.7635
Loa Loa (eye worm) hypothetical protein 0.0025 0.0122 0.0122
Loa Loa (eye worm) flap endonuclease-1 0.0028 0.021 0.021
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0122 0.0122
Onchocerca volvulus 0.0025 0.0122 0.0122
Mycobacterium tuberculosis Conserved hypothetical protein 0.0078 0.176 0.6896
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0025 0.0122 0.0352
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0344 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0085 0.198 1
Treponema pallidum 5'-nucleotidase (ushA) 0.0137 0.3593 0.5
Onchocerca volvulus 0.0025 0.0122 0.0122
Brugia malayi Trypsin family protein 0.0025 0.0122 0.0122
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0025 0.0122 0.0122
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0062 0.1271 0.1271
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0025 0.0122 0.0352
Onchocerca volvulus 0.0319 0.9219 0.9219
Leishmania major DNA polymerase kappa, putative 0.0085 0.198 0.5712
Loa Loa (eye worm) hypothetical protein 0.0344 1 1
Brugia malayi polk-prov protein 0.0053 0.0978 0.0978
Trypanosoma brucei unspecified product 0.01 0.2426 0.6919
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0122 0.0122
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.6444 0.6444
Schistosoma mansoni hypothetical protein 0.0025 0.0122 0.0122
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0078 0.176 0.176
Echinococcus multilocularis Mastin 0.0025 0.0122 0.0352
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0031 0.0312 0.0868
Brugia malayi ImpB/MucB/SamB family protein 0.0133 0.3466 0.3466
Mycobacterium ulcerans DNA polymerase IV 0.0107 0.2646 1
Echinococcus granulosus flap endonuclease 1 0.0028 0.021 0.0605
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0028 0.021 0.0348
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1384 0.1384
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0122 0.0122
Trypanosoma brucei DNA polymerase kappa, putative 0.0107 0.2646 0.7571
Echinococcus multilocularis flap endonuclease 1 0.0028 0.021 0.0605

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 19 nM Inhibitory activity against human thrombin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 19 nM Inhibitory activity against human thrombin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 1420 nM Inhibitory activity against human trypsin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 1420 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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