Detailed information for compound 1950103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.47 | Formula: C22H18F3N5O4S
  • H donors: 2 H acceptors: 5 LogP: 1.46 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(c(c1)S(=O)(=O)C)C1NC(=O)N(C2=C1C(=O)NN(C2)C)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C22H18F3N5O4S/c1-29-11-16-18(20(31)28-29)19(15-7-6-12(10-26)8-17(15)35(2,33)34)27-21(32)30(16)14-5-3-4-13(9-14)22(23,24)25/h3-9,19H,11H2,1-2H3,(H,27,32)(H,28,31)
  • InChiKey: SQKLAVRTFWIBGN-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 elastase, neutrophil expressed Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0032 0.0112 0.2112
Chlamydia trachomatis cysteine--tRNA ligase 0.0032 0.0112 0.3026
Echinococcus multilocularis dihydrofolate reductase 0.0012 0.0021 0.1347
Trichomonas vaginalis set domain proteins, putative 0.0063 0.0257 1
Mycobacterium ulcerans glycosyltransferase 0.001 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0029 0.0099 0.0087
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0008 0.0004 0.0165
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0009 0.0005 0.0326
Brugia malayi Fibronectin type III domain containing protein 0.0008 0.0004 0.0165
Echinococcus granulosus neuroglian 0.0008 0.0004 0.0234
Loa Loa (eye worm) serotonin transporter b 0.0041 0.0157 0.705
Toxoplasma gondii thioredoxin reductase 0.0013 0.0024 0.1392
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0077 0.0322 1
Echinococcus granulosus serotonin transporter 0.0041 0.0157 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0008 0.0004 0.0165
Loa Loa (eye worm) solute carrier family 6 member 4 0.0041 0.0157 0.705
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Plasmodium falciparum thioredoxin reductase 0.0013 0.0024 0.1246
Onchocerca volvulus 0.0029 0.0101 0.3939
Echinococcus multilocularis thymidylate synthase 0.0029 0.0101 0.6478
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2175 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0029 0.0099 0.0087
Onchocerca volvulus 0.0032 0.0112 0.4354
Brugia malayi Dihydrofolate reductase 0.0012 0.0021 0.0949
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Echinococcus granulosus leucyl tRNA synthetase 0.0032 0.0112 0.7161
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0032 0.0112 0.7106
Echinococcus multilocularis serotonin transporter 0.0041 0.0157 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0032 0.0113 0.0102
Trypanosoma brucei RNA helicase, putative 0.0122 0.0531 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0008 0.0003 0.0162
Brugia malayi glutathione reductase 0.0013 0.0024 0.1081
Mycobacterium tuberculosis Probable reductase 0.0029 0.0099 0.0087
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0032 0.0113 0.0102
Treponema pallidum sodium- and chloride- dependent transporter 0.0041 0.0157 0.2118
Schistosoma mansoni aldehyde dehydrogenase 0.0016 0.0041 0.0764
Onchocerca volvulus 0.0041 0.0157 0.608
Echinococcus granulosus dihydrofolate reductase 0.0012 0.0021 0.1347
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0016 0.0041 0.0029
Mycobacterium ulcerans aldehyde dehydrogenase 0.0016 0.0041 0.0041
Mycobacterium tuberculosis Probable dehydrogenase 0.0029 0.0099 0.0087
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2175 1 1
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0034 0.0124 0.0113
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0032 0.0112 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0029 0.0099 0.0087
Echinococcus granulosus Immunoglobulin 0.0008 0.0004 0.0234
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0029 0.0099 0.0087
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0008 0.0003 0.0048
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Echinococcus multilocularis Immunoglobulin 0.0008 0.0004 0.0234
Echinococcus granulosus roundabout 2 0.0008 0.0004 0.0234
Plasmodium vivax glutathione reductase, putative 0.0013 0.0024 0.1392
Plasmodium vivax thioredoxin reductase, putative 0.0013 0.0024 0.1392
Brugia malayi Pre-SET motif family protein 0.0056 0.0222 1
Onchocerca volvulus 0.0009 0.0005 0.0198
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0012 0.0021 0.001
Mycobacterium ulcerans aldehyde dehydrogenase 0.0016 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0008 0.0003 0.0114
Loa Loa (eye worm) thymidylate synthase 0.0029 0.0101 0.4567
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0008 0.0003 0.0162
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0013 0.0024 0.0012
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0203 0.0903 0.0892
Leishmania major cysteinyl-tRNA synthetase, putative 0.0032 0.0112 0.7057
Schistosoma mansoni hypothetical protein 0.0122 0.0531 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0013 0.0024 0.1533
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0008 0.0003 0.0048
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0032 0.0112 0.7161
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0008 0.0003 0.0048
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0203 0.0903 0.0903
Echinococcus multilocularis neuroglian 0.0008 0.0004 0.0234
Brugia malayi Thioredoxin reductase 0.0013 0.0024 0.1081
Mycobacterium tuberculosis Probable oxidoreductase 0.0032 0.0113 0.0102
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0041 0.0157 1
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0034 0.0124 0.0113
Echinococcus multilocularis Immunoglobulin 0.0008 0.0004 0.0234
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0041 0.0157 0.2949
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Onchocerca volvulus 0.0008 0.0003 0.0098
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0203 0.0903 0.0892
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0016 0.0041 0.259
Schistosoma mansoni nephrin 0.0008 0.0004 0.0069
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0041 0.0157 0.705
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0041 0.0157 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0056 0.0222 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0112 0.5049
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0029 0.0101 0.1911
Onchocerca volvulus 0.0063 0.0257 1
Loa Loa (eye worm) dihydrofolate reductase 0.0012 0.0021 0.0949
Trypanosoma cruzi trypanothione reductase, putative 0.0013 0.0024 0.1246
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0008 0.0001 0.0075
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Echinococcus granulosus defective proboscis extension response 0.0008 0.0004 0.0234
Trypanosoma brucei trypanothione reductase 0.0013 0.0024 0.0359
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0008 0.0004 0.0234
Echinococcus granulosus thioredoxin glutathione reductase 0.0013 0.0024 0.1533
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0012 0.0021 0.0021
Brugia malayi hypothetical protein 0.0014 0.003 0.1365
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0032 0.0112 0.2112
Schistosoma mansoni cell adhesion molecule 0.0008 0.0004 0.0069
Loa Loa (eye worm) glutathione reductase 0.0013 0.0024 0.1081
Brugia malayi dihydrofolate reductase family protein 0.0012 0.0021 0.0949
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0009 0.0005 0.0326
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0016 0.0041 0.2337
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0041 0.0157 0.2884
Mycobacterium tuberculosis Hypothetical protein 0.0014 0.003 0.0019
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0032 0.0112 0.0112
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0008 0.0004 0.0069
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0009 0.0005 0.0167
Echinococcus granulosus cysteinyl tRNA synthetase 0.0032 0.0112 0.7161
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0032 0.0112 0.424
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0008 0.0004 0.0234
Loa Loa (eye worm) hypothetical protein 0.0041 0.0157 0.705
Brugia malayi thymidylate synthase 0.0029 0.0101 0.4567
Giardia lamblia Cysteinyl-tRNA synthetase 0.0032 0.0112 1
Plasmodium vivax cysteine--tRNA ligase, putative 0.0032 0.0112 0.7106
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0041 0.0157 1
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0047 0.0182 0.0182
Toxoplasma gondii aldehyde dehydrogenase 0.0016 0.0041 0.2465
Leishmania major trypanothione reductase 0.0013 0.0024 0.1246
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0047 0.0182 0.0884
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0009 0.0005 0.023
Schistosoma mansoni aldehyde dehydrogenase 0.0016 0.0041 0.0764
Schistosoma mansoni sodium/chloride dependent transporter 0.0041 0.0157 0.2949
Loa Loa (eye worm) thioredoxin reductase 0.0013 0.0024 0.1081
Echinococcus granulosus histone lysine methyltransferase setb 0.0008 0.0003 0.0162
Mycobacterium ulcerans thymidylate synthase 0.0029 0.0101 0.0101
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0014 0.003 0.1662
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.003 0.0999
Loa Loa (eye worm) norepinephrine transporter 0.0041 0.0157 0.705
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0032 0.0112 0.7057
Schistosoma mansoni dihydrofolate reductase 0.0012 0.0021 0.0397
Echinococcus granulosus thymidylate synthase 0.0029 0.0101 0.6478
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0032 0.0112 0.2035
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0008 0.0004 0.0069
Brugia malayi Pre-SET motif family protein 0.0008 0.0003 0.0114
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0032 0.0112 0.7057
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0041 0.0157 1
Brugia malayi hypothetical protein 0.0008 0.0004 0.0165
Mycobacterium ulcerans undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe 0.0009 0.0005 0.0005
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0009 0.0005 0.0096
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0047 0.0182 0.535
Plasmodium falciparum cysteine--tRNA ligase 0.0032 0.0112 0.7057
Loa Loa (eye worm) hypothetical protein 0.0041 0.0157 0.705
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0032 0.0113 0.0102
Brugia malayi Immunoglobulin I-set domain containing protein 0.0008 0.0004 0.0165
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0009 0.0005 0.0096
Echinococcus multilocularis roundabout 2 0.0008 0.0004 0.0234
Mycobacterium ulcerans aldehyde dehydrogenase 0.0016 0.0041 0.0041
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0041 0.0157 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0157 0.705
Plasmodium falciparum cysteine--tRNA ligase 0.0032 0.0112 0.7057
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0009 0.0005 0.0167
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0029 0.0099 0.0087
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0032 0.0112 0.5049
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0029 0.0101 0.009
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0012 0.0021 0.001
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0165
Loa Loa (eye worm) hypothetical protein 0.0009 0.0005 0.023
Echinococcus granulosus twitchin 0.0008 0.0004 0.0234
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0203 0.0903 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0008 0.0003 0.0048
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0032 0.0112 0.5049
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0047 0.0182 0.3333
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0016 0.0041 0.259
Schistosoma mansoni vesicular amine transporter 0.0008 0.0004 0.0069
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0029 0.0101 0.009
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0077 0.0322 1
Plasmodium falciparum glutathione reductase 0.0013 0.0024 0.1246

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM BindingDB_Patents: In Vitro Inhibition Assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50. ChEMBL. No reference

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

No literature references available for this target.

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