Detailed information for compound 1776241

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.403 | Formula: C19H13N5O4S
  • H donors: 3 H acceptors: 6 LogP: 3.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1cc(Sc2ncn[nH]2)c(c2c1cccc2)O
  • InChi: 1S/C19H13N5O4S/c25-17-14-4-2-1-3-13(14)15(9-16(17)29-19-20-10-21-23-19)22-18(26)11-5-7-12(8-6-11)24(27)28/h1-10,25H,(H,22,26)(H,20,21,23)
  • InChiKey: FZTZLRGWBRXYIJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0047 0.0213 0.0685
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0037 0.0149 0.0475
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Schistosoma mansoni hypothetical protein 0.0138 0.0838 0.0838
Echinococcus multilocularis cathepsin L cysteine protease 0.0024 0.0059 0.0047
Trypanosoma cruzi cruzipain precursor, putative 0.0092 0.0523 0.2734
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0164 0.0349
Onchocerca volvulus Cathepsin L homolog 0.0024 0.0059 0.0358
Onchocerca volvulus 0.0089 0.0503 0.3278
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0204 0.0486
Toxoplasma gondii histone arginine methyltransferase PRMT5 0.0461 0.3043 1
Onchocerca volvulus 0.0239 0.1526 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Entamoeba histolytica myo-inositol monophosphatase, putative 0.003 0.01 0.0314
Brugia malayi Pre-SET motif family protein 0.021 0.1328 0.4354
Leishmania major cathepsin L-like protease 0.0024 0.0059 0.0311
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.0204 0.0486
Leishmania major cathepsin L-like protease 0.0024 0.0059 0.0311
Echinococcus multilocularis cysteine protease 0.0024 0.0059 0.0047
Schistosoma mansoni hypothetical protein 0.0021 0.0037 0.0037
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.003 0.01 0.0524
Schistosoma mansoni hypothetical protein 0.0047 0.0213 0.0213
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0012 0.0012
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Entamoeba histolytica cysteine proteinase, putative 0.0024 0.0059 0.0179
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Onchocerca volvulus 0.0024 0.0059 0.0358
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0012 0.0007
Entamoeba histolytica cysteine proteinase, putative 0.0024 0.0059 0.0179
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.003 0.01 0.5
Schistosoma mansoni zinc finger protein 0.0023 0.0054 0.0054
Schistosoma mansoni cathepsin F (C01 family) 0.0024 0.0059 0.0059
Trypanosoma brucei arginine N-methyltransferase, type II 0.0295 0.1912 1
Echinococcus multilocularis cysteine protease 0.0024 0.0059 0.0047
Brugia malayi Cathepsin L-like precursor 0.0024 0.0059 0.0179
Schistosoma mansoni hypothetical protein 0.0047 0.0213 0.0213
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Schistosoma mansoni hypothetical protein 0.0047 0.0213 0.0213
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0041 0.0118
Onchocerca volvulus 0.0024 0.0059 0.0358
Loa Loa (eye worm) hypothetical protein 0.0039 0.0159 0.0507
Brugia malayi Cathepsin L-like precursor 0.0024 0.0059 0.0179
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0213 0.0209
Onchocerca volvulus 0.0024 0.0059 0.0358
Loa Loa (eye worm) acetyltransferase 0.0149 0.0909 0.2975
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0037 0.0105
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Loa Loa (eye worm) hypothetical protein 0.0047 0.0218 0.07
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.0218 0.0218
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0148 0.0902 0.2953
Loa Loa (eye worm) ctsf protein 0.0024 0.0059 0.0179
Loa Loa (eye worm) hypothetical protein 0.0148 0.0902 0.2953
Loa Loa (eye worm) hypothetical protein 0.0047 0.0213 0.0686
Echinococcus granulosus GPCR family 2 0.0047 0.0213 0.0209
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.005 0.0038
Echinococcus multilocularis inositol monophosphatase 1 0.003 0.01 0.0088
Brugia malayi acetyltransferase, GNAT family protein 0.0149 0.0909 0.2975
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.01 0.0136
Brugia malayi Cathepsin L-like precursor 0.0024 0.0059 0.0179
Echinococcus granulosus zinc finger protein 0.0023 0.0054 0.0049
Brugia malayi Calcitonin receptor-like protein seb-1 0.0148 0.0902 0.2953
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.003 0.01 0.0524
Loa Loa (eye worm) hypothetical protein 0.0024 0.0059 0.0179
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Brugia malayi Papain family cysteine protease containing protein 0.0024 0.0059 0.0179
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0093 0.0088
Loa Loa (eye worm) hypothetical protein 0.0071 0.0382 0.1241
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.1328 0.4354
Schistosoma mansoni cathepsin F (C01 family) 0.0016 0.0005 0.0005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.0149 0.0137
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0148 0.0902 0.2953
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Trypanosoma cruzi cysteine peptidase, putative 0.0024 0.0059 0.0311
Echinococcus granulosus cathepsin L cysteine proteinase 0.0024 0.0059 0.0055
Plasmodium falciparum protein arginine N-methyltransferase 5, putative 0.0461 0.3043 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0024 0.0059 0.0047
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.0204 0.0486
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Loa Loa (eye worm) Skb1 methyltransferase 0.0461 0.3043 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0012 0.0012
Echinococcus multilocularis protein arginine N methyltransferase 5 0.0461 0.3043 0.3035
Trypanosoma cruzi cysteine peptidase, putative 0.0092 0.0523 0.2734
Schistosoma mansoni microtubule-associated protein tau 0.148 1 1
Onchocerca volvulus 0.0024 0.0059 0.0358
Onchocerca volvulus 0.003 0.01 0.0626
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0213 0.0686
Brugia malayi PHD-finger family protein 0.0029 0.0091 0.0282
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0024 0.0059 0.0179
Entamoeba histolytica Skb1 methyltransferase, putative 0.0461 0.3043 1
Brugia malayi Cathepsin L-like precursor 0.0024 0.0059 0.0179
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0024 0.0059 0.0286
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.01 0.01
Onchocerca volvulus 0.0024 0.0059 0.0358
Trypanosoma cruzi major cysteine proteinase, putative 0.0072 0.0388 0.2031
Brugia malayi Cathepsin L-like precursor 0.0024 0.0059 0.0179
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.003 0.01 0.5
Leishmania major cathepsin L-like protease 0.0024 0.0059 0.0311
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0024 0.0059 0.0286
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.0583 0.1904
Plasmodium vivax SET domain protein, putative 0.003 0.01 0.0136
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0142 0.0137
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 0.0909 0.0898
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0027 0.0079 0.5
Plasmodium vivax protein arginine N-methyltransferase 5, putative 0.0461 0.3043 1
Echinococcus multilocularis geminin 0.0138 0.0838 0.0827
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Onchocerca volvulus 0.0024 0.0059 0.0358
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0084 0.0468 0.2449
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0213 0.0209
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.0149 0.0144
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.033 0.0319
Schistosoma mansoni cathepsin F (C01 family) 0.0024 0.0059 0.0059
Brugia malayi Pre-SET motif family protein 0.003 0.01 0.0313
Loa Loa (eye worm) hypothetical protein 0.0045 0.02 0.0641
Onchocerca volvulus Cathepsin L homolog 0.0024 0.0059 0.0358
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.01 0.0088
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0164 0.0522
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.0218 0.0218
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Echinococcus multilocularis cathepsin L cysteine protease 0.0024 0.0059 0.0047
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.0865 0.086
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0149 0.0149
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0037 0.0149 0.0475
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.005 0.005
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.01 0.01
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0024 0.0059 0.0179
Loa Loa (eye worm) cysteine protease 0.0024 0.0059 0.0179
Brugia malayi Bromodomain containing protein 0.0042 0.0183 0.0586
Echinococcus granulosus protein arginine N methyltransferase 5 0.0461 0.3043 0.304
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0213 0.0202
Echinococcus granulosus cathepsin l1 0.0024 0.0059 0.0055
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Schistosoma mansoni inositol monophosphatase 0.003 0.01 0.01
Schistosoma mansoni hypothetical protein 0.0138 0.0838 0.0838
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0149 0.0149
Leishmania major cysteine peptidase A (CPA) 0.0024 0.0059 0.0311
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0024 0.0059 0.0047
Schistosoma mansoni bromodomain containing protein 0.0067 0.0355 0.0355
Brugia malayi Cathepsin L-like precursor 0.0024 0.0059 0.0179
Leishmania major arginine N-methyltransferase, type II, putative;with=GeneDB:Tb927.10.640 0.0295 0.1912 1
Echinococcus multilocularis zinc finger protein 0.0023 0.0054 0.0042
Schistosoma mansoni shk1 kinase-binding protein 0.0461 0.3043 0.3043
Echinococcus granulosus geminin 0.0138 0.0838 0.0834
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.005 0.0045
Loa Loa (eye worm) hypothetical protein 0.0101 0.0583 0.1904
Leishmania major cathepsin L-like protease 0.0092 0.0523 0.2734
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0149 0.0149
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0295 0.1912 1
Loa Loa (eye worm) fibroinase 0.0024 0.0059 0.0179
Leishmania major cathepsin L-like protease 0.0092 0.0523 0.2734
Brugia malayi Bromodomain containing protein 0.0079 0.0436 0.1418
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Trichomonas vaginalis myo inositol monophosphatase, putative 0.003 0.01 0.05
Leishmania major cathepsin L-like protease 0.0024 0.0059 0.0311
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Entamoeba histolytica cysteine protease, putative 0.0024 0.0059 0.0179
Trichomonas vaginalis set domain proteins, putative 0.0239 0.1526 0.7976
Trichomonas vaginalis inositol monophosphatase, putative 0.003 0.01 0.05
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Leishmania major cathepsin L-like protease 0.0024 0.0059 0.0311
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0142 0.013
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0047 0.0218 0.0206
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Onchocerca volvulus Cathepsin F homolog 0.0024 0.0059 0.0358
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.033 0.0326
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.003 0.01 0.0524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.0149 0.0144
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.003 0.01 0.0137
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0027 0.0079 0.5
Brugia malayi Inositol-1 0.003 0.01 0.0314
Trypanosoma cruzi cysteine peptidase, putative 0.0092 0.0523 0.2734
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 0.0909 0.0909
Echinococcus granulosus inositol monophosphatase 1 0.003 0.01 0.0095
Echinococcus multilocularis GPCR, family 2 0.0047 0.0213 0.0202
Echinococcus multilocularis microtubule associated protein 2 0.148 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.0149 0.0137
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0213 0.0686
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0213 0.0202
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Trichomonas vaginalis myo inositol monophosphatase, putative 0.003 0.01 0.05
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0213 0.0686
Schistosoma mansoni hypothetical protein 0.0047 0.0213 0.0213
Echinococcus granulosus histone lysine methyltransferase setb 0.0047 0.0218 0.0213
Loa Loa (eye worm) inositol-1 0.003 0.01 0.0314
Schistosoma mansoni hypothetical protein 0.0101 0.0583 0.0583
Trypanosoma cruzi cysteine peptidase, putative 0.0092 0.0523 0.2734
Trypanosoma cruzi arginine N-methyltransferase, type II, putative 0.0295 0.1912 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.0204 0.1046
Onchocerca volvulus 0.0024 0.0059 0.0358
Echinococcus granulosus cathepsin l cysteine peptidase 0.0024 0.0059 0.0055
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0059 0.0286
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0295 0.1912 1
Schistosoma mansoni inositol monophosphatase 0.003 0.01 0.01
Leishmania major cathepsin L-like protease 0.0092 0.0523 0.2734
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0164 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.003 0.01 0.0524
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0059 0.0286
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0523 0.2734
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0204 0.02
Brugia malayi Skb1 methyltransferase family protein 0.0461 0.3043 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.0204 0.1046

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 53.51 uM Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 23644219
Inhibition (binding) = 3.37 % Inhibition of ALK (unknown origin) at 10 uM after 30 mins by fluorescence assay ChEMBL. 23644219
Inhibition (binding) = 14.6 % Inhibition of EGFR (unknown origin) at 10 uM after 30 mins by fluorescence assay ChEMBL. 23644219
Inhibition (binding) = 30.08 % Inhibition of ABL (unknown origin) at 10 uM after 30 mins by fluorescence assay ChEMBL. 23644219
Inhibition (binding) = 37.34 % Inhibition of AKT1 (unknown origin) at 10 uM after 30 mins by fluorescence assay ChEMBL. 23644219

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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