Detailed information for compound 116951

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.041 | Formula: C27H33ClN6O6
  • H donors: 2 H acceptors: 7 LogP: -0.66 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CC1CCNCC1)CCCc1onc(n1)c1ccc(cc1)Cl
  • InChi: 1S/C27H33ClN6O6/c28-19-6-4-18(5-7-19)24-30-21(40-31-24)2-1-3-22(35)32-12-14-33(15-13-32)27(39)34-23(26(37)38)20(25(34)36)16-17-8-10-29-11-9-17/h4-7,17,20,23,29H,1-3,8-16H2,(H,37,38)/t20-,23+/m1/s1
  • InChiKey: RTVGVVNPBUBPDD-OFNKIYASSA-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 tryptase gamma 1 References
Bos taurus Trypsin I Starlite/ChEMBL References
Homo sapiens tryptase alpha/beta 1 References
Homo sapiens tryptase delta 1 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
Drosophila melanogaster CG18180 gene product from transcript CG18180-RA Trypsin I   246 aa 233 aa 30.0 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Trypsin I   246 aa 301 aa 23.9 %
Echinococcus multilocularis transmembrane protease serine 3 Trypsin I   246 aa 233 aa 33.9 %
Echinococcus granulosus Mastin Trypsin I   246 aa 306 aa 23.2 %
Drosophila melanogaster Spatzle-Processing Enzyme Trypsin I   246 aa 272 aa 31.6 %
Echinococcus granulosus glycoprotein Antigen 5 Trypsin I   246 aa 299 aa 23.4 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Trypsin I   246 aa 248 aa 28.2 %
Drosophila melanogaster Jonah 99Ci Trypsin I   246 aa 237 aa 32.9 %
Echinococcus multilocularis Mastin Trypsin I   246 aa 306 aa 23.2 %
Drosophila melanogaster Jonah 66Ci Trypsin I   246 aa 272 aa 30.5 %
Drosophila melanogaster CG30323 gene product from transcript CG30323-RB Trypsin I   246 aa 208 aa 23.1 %
Brugia malayi Trypsin family protein tryptase alpha/beta 1 275 aa 288 aa 25.4 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Trypsin I   246 aa 249 aa 24.5 %
Onchocerca volvulus Trypsin I   246 aa 210 aa 21.0 %
Loa Loa (eye worm) hypothetical protein Trypsin I   246 aa 217 aa 24.0 %
Drosophila melanogaster CG3916 gene product from transcript CG3916-RA Trypsin I   246 aa 269 aa 31.6 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 287 aa 27.9 %
Drosophila melanogaster CG17239 gene product from transcript CG17239-RB Trypsin I   246 aa 223 aa 34.5 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Trypsin I   246 aa 305 aa 23.9 %
Drosophila melanogaster Jonah 65Aiii Trypsin I   246 aa 235 aa 34.9 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Trypsin I   246 aa 235 aa 25.1 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 241 aa 27.0 %
Echinococcus granulosus Mastin tryptase gamma 1 321 aa 334 aa 26.9 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 304 aa 24.0 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 262 aa 34.0 %
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Trypsin I   246 aa 234 aa 32.5 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Trypsin I   246 aa 246 aa 38.2 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Trypsin I   246 aa 235 aa 29.8 %
Echinococcus multilocularis glycoprotein Antigen 5 Trypsin I   246 aa 299 aa 21.7 %
Schistosoma japonicum Transmembrane protease, serine 9, putative Trypsin I   246 aa 250 aa 23.6 %
Drosophila melanogaster CG32277 gene product from transcript CG32277-RA Trypsin I   246 aa 267 aa 29.2 %
Drosophila melanogaster CG10405 gene product from transcript CG10405-RB Trypsin I   246 aa 251 aa 33.9 %
Brugia malayi Trypsin family protein tryptase delta 1 242 aa 204 aa 30.9 %
Echinococcus multilocularis enteropeptidase Trypsin I   246 aa 230 aa 27.0 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Trypsin I   246 aa 250 aa 29.6 %
Echinococcus granulosus transmembrane protease serine 3 Trypsin I   246 aa 233 aa 33.5 %
Mycobacterium tuberculosis Membrane-associated serine protease Trypsin I   246 aa 203 aa 20.7 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Trypsin I   246 aa 259 aa 26.6 %
Echinococcus granulosus enteropeptidase Trypsin I   246 aa 230 aa 27.0 %
Drosophila melanogaster CG4815 gene product from transcript CG4815-RA Trypsin I   246 aa 205 aa 27.8 %
Drosophila melanogaster Jonah 65Aii Trypsin I   246 aa 265 aa 34.3 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Trypsin I   246 aa 243 aa 28.8 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Trypsin I   246 aa 262 aa 30.1 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Trypsin I   246 aa 208 aa 24.0 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Trypsin I   246 aa 223 aa 31.8 %
Onchocerca volvulus Trypsin I   246 aa 266 aa 22.2 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Trypsin I   246 aa 209 aa 31.1 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Trypsin I   246 aa 249 aa 31.3 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 241 aa 27.0 %
Drosophila melanogaster CG9673 gene product from transcript CG9673-RB Trypsin I   246 aa 260 aa 27.7 %
Onchocerca volvulus Trypsin I   246 aa 247 aa 21.1 %
Brugia malayi Trypsin family protein Trypsin I   246 aa 270 aa 23.3 %
Neospora caninum glycine cleavage T-protein domain containing protein, putative Trypsin I   246 aa 203 aa 21.7 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Trypsin I   246 aa 287 aa 27.5 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Trypsin I   246 aa 238 aa 28.6 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Trypsin I   246 aa 242 aa 30.6 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Trypsin I   246 aa 227 aa 29.5 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 234 aa 26.9 %
Schistosoma japonicum Enteropeptidase, putative Trypsin I   246 aa 264 aa 24.6 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Trypsin I   246 aa 261 aa 28.0 %
Schistosoma japonicum Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative Trypsin I   246 aa 207 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Mastin 0.0037 0.0708 0.1112
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0032 0.0226 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0081 0.4562 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0037 0.0708 0.1112
Plasmodium falciparum L-lactate dehydrogenase 0.0081 0.4562 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Plasmodium vivax malate dehydrogenase, putative 0.0081 0.4562 1
Brugia malayi hypothetical protein 0.0037 0.0708 0.0708
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0039 0.0867 0.1477
Schistosoma mansoni malate dehydrogenase 0.0032 0.0226 0.0226
Brugia malayi Calcitonin receptor-like protein seb-1 0.0042 0.1172 0.1172
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0032 0.0226 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0039 0.0867 0.1477
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0037 0.0708 0.0708
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0032 0.0226 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0037 0.0708 0.0708
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0143 1 1
Onchocerca volvulus 0.0106 0.676 0.6513
Toxoplasma gondii lactate dehydrogenase LDH1 0.0081 0.4562 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0032 0.0226 0.5
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0037 0.0708 0.1112
Echinococcus multilocularis glycoprotein Antigen 5 0.0037 0.0708 0.1112
Echinococcus multilocularis transmembrane protease serine 3 0.0037 0.0708 0.1112
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Toxoplasma gondii malate dehydrogenase MDH 0.0081 0.4562 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.1172 0.1172
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0081 0.4562 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0032 0.0226 0.5
Brugia malayi Trypsin family protein 0.0037 0.0708 0.0708
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0037 0.0708 0.0708
Onchocerca volvulus 0.0143 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Echinococcus multilocularis enteropeptidase 0.0037 0.0708 0.1112
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0037 0.0708 0.1112
Schistosoma mansoni hypothetical protein 0.0037 0.0708 0.0708
Leishmania major malate dehydrogenase, putative 0.0081 0.4562 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0039 0.0867 0.0867
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0032 0.0226 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0037 0.0708 0.0708
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Toxoplasma gondii lactate dehydrogenase LDH2 0.0081 0.4562 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0039 0.0867 0.1477
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0081 0.4562 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0081 0.4562 1
Echinococcus granulosus lactate dehydrogenase a 0.0081 0.4562 1
Schistosoma mansoni L-lactate dehydrogenase 0.0032 0.0226 0.0226
Giardia lamblia Malate dehydrogenase 0.0032 0.0226 0.5
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0032 0.0226 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0037 0.0708 0.1112
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0032 0.0226 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.4562 0.4562
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0032 0.0226 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0081 0.4562 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0708 0.0708
Loa Loa (eye worm) hypothetical protein 0.0037 0.0708 0.0708
Loa Loa (eye worm) trypsin family protein 0.0037 0.0708 0.0708
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0042 0.1172 0.1172
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0143 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0081 0.4562 1
Echinococcus granulosus transmembrane protease serine 3 0.0037 0.0708 0.1112
Schistosoma mansoni malate dehydrogenase 0.0032 0.0226 0.0226
Echinococcus granulosus lactate dehydrogenase protein 0.0081 0.4562 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0708 0.0708
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Echinococcus granulosus glycoprotein Antigen 5 0.0037 0.0708 0.1112
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0039 0.0867 0.1477
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0037 0.0708 0.0708
Plasmodium vivax lactate dehydrogenase 0.0081 0.4562 1
Brugia malayi lactate dehydrogenase. 0.0081 0.4562 0.4562
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0037 0.0708 0.0708
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0867 0.0867
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Chlamydia trachomatis malate dehydrogenase 0.0032 0.0226 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0081 0.4562 1
Trypanosoma brucei malate dehydrogenase-related 0.0032 0.0226 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0032 0.0226 0.5
Brugia malayi Trypsin family protein 0.0037 0.0708 0.0708
Loa Loa (eye worm) malate dehydrogenase 0.0032 0.0226 0.0226
Echinococcus granulosus L lactate dehydrogenase 0.005 0.1805 0.3641
Plasmodium falciparum malate dehydrogenase 0.0081 0.4562 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0032 0.0226 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0037 0.0708 0.0708
Echinococcus multilocularis lactate dehydrogenase protein 0.0081 0.4562 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0867 0.0867
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0032 0.0226 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0867 0.0867
Brugia malayi Trypsin family protein 0.0037 0.0708 0.0708
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0032 0.0226 0.0226
Schistosoma mansoni malate dehydrogenase 0.0032 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.0037 0.0708 0.0708
Trypanosoma cruzi malate dehydrogenase, putative 0.0032 0.0226 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0708 0.0708
Loa Loa (eye worm) hypothetical protein 0.0037 0.0708 0.0708
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0039 0.0867 0.0867
Brugia malayi Trypsin-like protease protein 5 0.0037 0.0708 0.0708
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0042 0.1172 0.1172
Schistosoma mansoni malate dehydrogenase 0.0081 0.4562 0.4562
Schistosoma mansoni L-lactate dehydrogenase 0.0081 0.4562 0.4562
Echinococcus multilocularis lactate dehydrogenase a 0.0081 0.4562 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0032 0.0226 0.0226
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0032 0.0226 0.5
Mycobacterium ulcerans hypothetical protein 0.0037 0.0708 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0037 0.0708 0.0708
Loa Loa (eye worm) malate dehydrogenase 0.0032 0.0226 0.0226
Trypanosoma brucei cytosolic malate dehydrogenase 0.0032 0.0226 0.5
Echinococcus granulosus enteropeptidase 0.0037 0.0708 0.1112
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0226 0.5
Echinococcus multilocularis L lactate dehydrogenase 0.005 0.1805 0.3641
Echinococcus granulosus Mastin 0.0037 0.0708 0.1112
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0032 0.0226 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.005 uM Inhibitory activity against human tryptase ChEMBL. 15081015
IC50 (binding) = 0.005 uM Inhibitory activity against human tryptase ChEMBL. 15081015
IC50 (binding) = 0.15 uM Inhibitory activity against bovine trypsin ChEMBL. 15081015
IC50 (binding) = 0.15 uM Inhibitory activity against bovine trypsin ChEMBL. 15081015
Selectivity (binding) = 30 Selectivity of trypsin compared to tryptase ChEMBL. 15081015

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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