Detailed information for compound 178980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 597.812 | Formula: C32H47N5O4S
  • H donors: 3 H acceptors: 4 LogP: 4.52 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)C1CCN(CC1)C(=O)C(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N
  • InChi: 1S/C32H47N5O4S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)42(40,41)36-28(16-22-9-8-10-24(15-22)30(33)34)32(39)37-13-11-23(12-14-37)31(38)35-7/h8-10,15,17-21,23,28,36H,11-14,16H2,1-7H3,(H3,33,34)(H,35,38)
  • InChiKey: ZTMCOILKCNNJAN-UHFFFAOYSA-N  

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 plasminogen activator, urokinase Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References
Bos taurus Trypsin II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Trypsin family protein 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
Loa Loa (eye worm) hypothetical 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
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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Trypsin II   247 aa 262 aa 31.3 %
Echinococcus multilocularis Mastin Trypsin II   247 aa 306 aa 25.5 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Trypsin II   247 aa 287 aa 27.2 %
Schistosoma japonicum Enteropeptidase, putative Trypsin II   247 aa 267 aa 26.2 %
Echinococcus multilocularis glycoprotein Antigen 5 Trypsin II   247 aa 302 aa 23.2 %
Drosophila melanogaster Jonah 66Ci Trypsin II   247 aa 237 aa 30.4 %
Echinococcus granulosus enteropeptidase Trypsin II   247 aa 227 aa 26.4 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Trypsin II   247 aa 242 aa 29.8 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin II   247 aa 247 aa 34.0 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Trypsin II   247 aa 255 aa 29.4 %
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Trypsin II   247 aa 263 aa 32.7 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin II   247 aa 239 aa 22.2 %
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Trypsin II   247 aa 298 aa 24.5 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Trypsin II   247 aa 205 aa 30.2 %
Drosophila melanogaster Jonah 65Aii Trypsin II   247 aa 237 aa 35.4 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Trypsin II   247 aa 224 aa 29.5 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Trypsin II   247 aa 249 aa 23.7 %
Drosophila melanogaster Spatzle-Processing Enzyme Trypsin II   247 aa 269 aa 27.5 %
Echinococcus multilocularis enteropeptidase Trypsin II   247 aa 227 aa 26.0 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Trypsin II   247 aa 287 aa 27.2 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Trypsin II   247 aa 236 aa 30.1 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Trypsin II   247 aa 223 aa 33.2 %
Echinococcus granulosus Mastin Trypsin II   247 aa 306 aa 25.2 %
Echinococcus multilocularis transmembrane protease serine 3 Trypsin II   247 aa 233 aa 34.8 %
Echinococcus granulosus glycoprotein Antigen 5 Trypsin II   247 aa 301 aa 22.3 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin II   247 aa 302 aa 25.5 %
Onchocerca volvulus Trypsin II   247 aa 258 aa 22.9 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin II   247 aa 217 aa 23.0 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Trypsin II   247 aa 238 aa 30.2 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Trypsin II   247 aa 251 aa 27.1 %
Drosophila melanogaster Jonah 65Aiii Trypsin II   247 aa 238 aa 32.8 %
Drosophila melanogaster CG30323 gene product from transcript CG30323-RB Trypsin II   247 aa 212 aa 23.6 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Trypsin II   247 aa 248 aa 28.6 %
Drosophila melanogaster Jonah 99Ci Trypsin II   247 aa 268 aa 32.5 %
Drosophila melanogaster CG9673 gene product from transcript CG9673-RB Trypsin II   247 aa 258 aa 26.4 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Trypsin II   247 aa 250 aa 31.6 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Trypsin II   247 aa 233 aa 28.3 %
Schistosoma japonicum Transmembrane protease, serine 9, putative Trypsin II   247 aa 246 aa 24.8 %
Drosophila melanogaster CG17239 gene product from transcript CG17239-RB Trypsin II   247 aa 224 aa 34.4 %
Drosophila melanogaster CG18180 gene product from transcript CG18180-RA Trypsin II   247 aa 234 aa 31.2 %
Drosophila melanogaster CG4815 gene product from transcript CG4815-RA Trypsin II   247 aa 208 aa 27.4 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Trypsin II   247 aa 213 aa 24.9 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Trypsin II   247 aa 257 aa 28.8 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin II   247 aa 217 aa 23.0 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Trypsin II   247 aa 303 aa 24.8 %
Drosophila melanogaster CG10405 gene product from transcript CG10405-RB Trypsin II   247 aa 254 aa 33.1 %
Onchocerca volvulus Trypsin II   247 aa 257 aa 26.5 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Trypsin II   247 aa 203 aa 20.7 %
Echinococcus granulosus transmembrane protease serine 3 Trypsin II   247 aa 233 aa 34.3 %
Drosophila melanogaster CG3916 gene product from transcript CG3916-RA Trypsin II   247 aa 257 aa 33.5 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Trypsin II   247 aa 244 aa 37.3 %
Drosophila melanogaster CG32277 gene product from transcript CG32277-RA Trypsin II   247 aa 240 aa 32.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major 0.2208 1 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2208 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.2208 1 0.5
Toxoplasma gondii fructose-bisphospatase II 0.2208 1 1
Onchocerca volvulus 0.0122 0.0076 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.2208 1 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2208 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2208 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2208 1 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.2208 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.36 uM Tested for inhibition of trypsin ChEMBL. 10560742
Ki (binding) = 0.36 uM Tested for inhibition of trypsin ChEMBL. 10560742
Ki (binding) = 2.5 uM Tested for inhibition of plasmin ChEMBL. 10560742
Ki (binding) = 2.5 uM Tested for inhibition of plasmin ChEMBL. 10560742
Ki (binding) = 4.8 uM Tested for inhibition of plasminogen activator urokinase (microPa) ChEMBL. 10560742
Ki (binding) = 4.8 uM Tested for inhibition of plasminogen activator urokinase (microPa) ChEMBL. 10560742

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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