Detailed information for compound 1726531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.872 | Formula: C21H14ClN3O4S
  • H donors: 1 H acceptors: 4 LogP: 5.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Cl)c(cc1[N+](=O)[O-])C(=O)Nc1cccc(c1)c1nc2c(s1)cccc2
  • InChi: 1S/C21H14ClN3O4S/c1-29-18-11-15(22)14(10-17(18)25(27)28)20(26)23-13-6-4-5-12(9-13)21-24-16-7-2-3-8-19(16)30-21/h2-11H,1H3,(H,23,26)
  • InChiKey: GUAJLZYOEVWFKZ-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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Entamoeba histolytica DNA topoisomerase III, putative 0.0132 0.021 0.0969
Loa Loa (eye worm) transcription factor SMAD2 0.0398 0.093 0.4486
Schistosoma mansoni heat shock protein 0.0058 0.0011 0.0046
Toxoplasma gondii DNA topoisomerase family protein 0.0132 0.021 0.02
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0058 0.0011 0.0029
Echinococcus multilocularis rho GTPase activating protein 20 0.0132 0.021 0.0969
Loa Loa (eye worm) DNA topoisomerase III 0.0132 0.021 0.101
Schistosoma mansoni endoplasmin 0.0058 0.0011 0.0046
Trypanosoma cruzi heat shock protein 90, putative 0.0058 0.0011 0.0029
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0081 0.0072 0.0342
Mycobacterium tuberculosis Probable lipase LipE 0.0081 0.0072 0.0061
Schistosoma mansoni tar DNA-binding protein 0.007 0.0043 0.0203
Loa Loa (eye worm) hypothetical protein 0.0081 0.0072 0.0342
Echinococcus granulosus beta LACTamase domain containing family member 0.0081 0.0072 0.0298
Giardia lamblia DNA topoisomerase II 0.0763 0.1915 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.0152 0.0684
Leishmania major DNA topoisomerase III, putative 0.0132 0.021 0.0541
Leishmania major mitochondrial DNA topoisomerase II 0.1425 0.3701 1
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0043 0.0158
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.0152 0.0727
Entamoeba histolytica DNA topoisomerase III, putative 0.0132 0.021 0.0969
Entamoeba histolytica DNA topoisomerase II, putative 0.0821 0.2071 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.004 0.0107
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0043 0.0203
Schistosoma mansoni tar DNA-binding protein 0.007 0.0043 0.0203
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.0176 0.0165
Echinococcus multilocularis survival motor neuron protein 1 0.0261 0.0559 0.266
Chlamydia trachomatis DNA gyrase subunit A 0.039 0.0908 0.0898
Brugia malayi Probable DNA topoisomerase II 0.0821 0.2071 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0689 0.1715 0.4635
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1812 0.4748 0.4742
Leishmania major cathepsin L-like protease 0.0068 0.004 0.0078
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0821 0.2071 1
Brugia malayi GRF zinc finger family protein 0.0132 0.021 0.0969
Schistosoma mansoni microtubule-associated protein tau 0.0758 0.1902 0.9181
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0132 0.021 0.0969
Chlamydia trachomatis DNA gyrase subunit B 0.1812 0.4748 0.4742
Trypanosoma cruzi heat shock protein 85, putative 0.0058 0.0011 0.0029
Trypanosoma brucei hypothetical protein, conserved 0.0081 0.0072 0.0166
Brugia malayi beta-lactamase family protein 0.0081 0.0072 0.0298
Loa Loa (eye worm) hypothetical protein 0.039 0.0908 0.4381
Onchocerca volvulus 0.0081 0.0072 0.0342
Trypanosoma cruzi Heat shock protein 83, putative 0.0058 0.0011 0.0029
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.0058 0.0228
Onchocerca volvulus 0.0081 0.0072 0.0342
Trypanosoma cruzi DNA topoisomerase III, putative 0.0132 0.021 0.0569
Schistosoma mansoni heat shock protein 0.0058 0.0011 0.0046
Schistosoma mansoni pyruvate dehydrogenase 0.0058 0.0011 0.0046
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0087 0.009 0.0214
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Chlamydia trachomatis DNA gyrase subunit B 0.1209 0.3118 0.3111
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0063 0.0024 0.0064
Trypanosoma cruzi DNA topoisomerase II, putative 0.0689 0.1715 0.4635
Schistosoma mansoni tar DNA-binding protein 0.007 0.0043 0.0203
Loa Loa (eye worm) hypothetical protein 0.0261 0.0559 0.2693
Plasmodium vivax DNA topoisomerase 3, putative 0.0132 0.021 0.02
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0119 0.0176 0.0353
Mycobacterium tuberculosis Probable lipase LipD 0.0081 0.0072 0.0061
Plasmodium vivax DNA topoisomerase II, putative 0.0821 0.2071 0.2063
Toxoplasma gondii ABC1 family protein 0.0081 0.0072 0.0061
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0689 0.1715 0.4619
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0081 0.0072 0.0061
Brugia malayi hypothetical protein 0.0261 0.0559 0.266
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.1812 0.4748 0.4742
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.0176 0.0165
Mycobacterium ulcerans DNA gyrase subunit B 0.1812 0.4748 0.4742
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Mycobacterium tuberculosis Conserved protein 0.0081 0.0072 0.0061
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Brugia malayi beta-lactamase family protein 0.0081 0.0072 0.0298
Echinococcus multilocularis tar DNA binding protein 0.007 0.0043 0.0158
Leishmania major DNA topoisomerase 1A 0.0132 0.021 0.0541
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0132 0.021 0.0427
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0081 0.0072 0.0298
Leishmania major cathepsin L-like protease 0.0068 0.004 0.0078
Echinococcus granulosus survival motor neuron protein 1 0.0261 0.0559 0.266
Echinococcus multilocularis beta LACTamase domain containing family member 0.0081 0.0072 0.0298
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0132 0.021 0.0969
Mycobacterium ulcerans DNA topoisomerase I 0.0132 0.021 0.02
Echinococcus granulosus sodium channel protein 0.0087 0.009 0.0384
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0821 0.2071 1
Trypanosoma brucei DNA topoisomerase III, putative 0.0132 0.021 0.0541
Trichomonas vaginalis esterase, putative 0.0081 0.0072 0.0298
Plasmodium vivax hypothetical protein, conserved 0.0081 0.0072 0.0061
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.0212 0.0201
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0821 0.2071 1
Trypanosoma cruzi heat shock protein 85, putative 0.0058 0.0011 0.0029
Trichomonas vaginalis DNA topoisomerase II, putative 0.0821 0.2071 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0058 0.0273
Schistosoma mansoni hypothetical protein 0.0075 0.0058 0.0273
Trypanosoma cruzi heat shock protein 85, putative 0.0058 0.0011 0.0029
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0132 0.021 0.101
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0132 0.021 0.0969
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0081 0.0072 0.0342
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1791 0.4691 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0072 0.0342
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0132 0.021 0.101
Mycobacterium ulcerans beta-lactamase 0.0081 0.0072 0.0061
Loa Loa (eye worm) hypothetical protein 0.0299 0.0662 0.3191
Mycobacterium ulcerans esterase/lipase LipP 0.0081 0.0072 0.0061
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1425 0.3701 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0821 0.2071 1
Plasmodium falciparum DNA topoisomerase 2 0.0821 0.2071 0.2063
Brugia malayi TAR-binding protein 0.007 0.0043 0.0158
Plasmodium falciparum DNA gyrase subunit B 0.1812 0.4748 0.4742
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0821 0.2071 1
Schistosoma mansoni endoplasmin 0.0058 0.0011 0.0046
Onchocerca volvulus 0.0081 0.0072 0.0342
Brugia malayi RNA binding protein 0.007 0.0043 0.0158
Mycobacterium ulcerans lipase LipD 0.0081 0.0072 0.0061
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.0176 0.0165
Loa Loa (eye worm) MH2 domain-containing protein 0.0398 0.093 0.4486
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.0212 0.0201
Loa Loa (eye worm) hypothetical protein 0.0299 0.0662 0.3191
Schistosoma mansoni DNA topoisomerase II 0.0821 0.2071 1
Echinococcus multilocularis tumor protein p63 0.0371 0.0857 0.4107
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.1812 0.4748 0.4742
Onchocerca volvulus 0.0132 0.021 0.101
Loa Loa (eye worm) TOPoisomerase family member 0.0821 0.2071 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.0212 0.0429
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Trypanosoma cruzi Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0058 0.0011 0.0029
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Trypanosoma cruzi hypothetical protein, conserved 0.0081 0.0072 0.0195
Schistosoma mansoni tar DNA-binding protein 0.007 0.0043 0.0203
Leishmania major cathepsin L-like protease 0.0068 0.004 0.0078
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.004 0.0078
Loa Loa (eye worm) hypothetical protein 0.0081 0.0072 0.0342
Mycobacterium leprae conserved hypothetical protein 0.0081 0.0072 0.0131
Echinococcus multilocularis microtubule associated protein 2 0.0758 0.1902 0.9178
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0132 0.021 0.101
Mycobacterium tuberculosis Conserved protein 0.0081 0.0072 0.0061
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0132 0.021 0.0569
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.004 0.0107
Echinococcus granulosus tumor protein p63 0.0371 0.0857 0.4107
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0081 0.0072 0.0061
Mycobacterium tuberculosis Probable esterase LipL 0.0081 0.0072 0.0061
Loa Loa (eye worm) hypothetical protein 0.011 0.0152 0.0727
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0081 0.0072 0.0061
Loa Loa (eye worm) RNA binding protein 0.007 0.0043 0.0203
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0604 0.1484 0.3148
Trypanosoma brucei DNA topoisomerase ii 0.1425 0.3701 1
Plasmodium vivax DNA gyrase subunit B, putative 0.1812 0.4748 0.4742
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0821 0.2071 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0132 0.021 0.0569
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0689 0.1715 0.4619
Trichomonas vaginalis D-aminoacylase, putative 0.0081 0.0072 0.0298
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0132 0.021 0.02
Trypanosoma cruzi hypothetical protein, conserved 0.0081 0.0072 0.0195
Trichomonas vaginalis D-aminoacylase, putative 0.0081 0.0072 0.0298
Echinococcus multilocularis sodium channel protein 0.0087 0.009 0.0384
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0087 0.009 0.0384
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.0212 0.0201
Brugia malayi DNA topoisomerase III beta-1 0.0132 0.021 0.0969
Brugia malayi MH2 domain containing protein 0.0398 0.093 0.446
Loa Loa (eye worm) beta-lactamase 0.0081 0.0072 0.0342
Echinococcus granulosus tar DNA binding protein 0.007 0.0043 0.0158
Chlamydia trachomatis DNA topoisomerase I 0.0132 0.021 0.02
Schistosoma mansoni tar DNA-binding protein 0.007 0.0043 0.0203
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0821 0.2071 1
Leishmania major DNA topoisomerase ii 0.0689 0.1715 0.4619
Trichomonas vaginalis D-aminoacylase, putative 0.0081 0.0072 0.0298
Loa Loa (eye worm) endoplasmin 0.0058 0.0011 0.0046
Loa Loa (eye worm) hypothetical protein 0.0081 0.0072 0.0342
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0081 0.0072 0.0342
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0132 0.021 0.0569
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.0176 0.0165
Leishmania major DNA topoisomerase III, putative 0.0132 0.021 0.0541
Giardia lamblia DNA topoisomerase III 0.0132 0.021 0.1049
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0132 0.021 0.0969
Loa Loa (eye worm) hypothetical protein 0.0081 0.0072 0.0342
Mycobacterium tuberculosis Probable hydrolase 0.0081 0.0072 0.0061
Giardia lamblia DNA topoisomerase III 0.0132 0.021 0.1049
Trichomonas vaginalis penicillin-binding protein, putative 0.0081 0.0072 0.0298
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.0176 0.0165
Trypanosoma brucei DNA topoisomerase IA, putative 0.0132 0.021 0.0541
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1034 0.2647 0.2639
Brugia malayi DNA topoisomerase III 0.0132 0.021 0.0969
Trypanosoma cruzi heat shock protein 90, putative 0.0058 0.0011 0.0029
Loa Loa (eye worm) hypothetical protein 0.0058 0.0011 0.0046
Trypanosoma brucei DNA topoisomerase III, putative 0.0132 0.021 0.0541
Mycobacterium leprae Probable lipase LipE 0.0081 0.0072 0.0131
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.0152 0.0684
Echinococcus granulosus microtubule associated protein 2 0.0758 0.1902 0.9178
Toxoplasma gondii DNA topoisomerase 2, putative 0.0821 0.2071 0.2063
Mycobacterium tuberculosis Probable reductase 0.0119 0.0176 0.0165
Leishmania major hypothetical protein, conserved 0.0081 0.0072 0.0166
Loa Loa (eye worm) heat shock protein 90 0.0058 0.0011 0.0046
Loa Loa (eye worm) TAR-binding protein 0.007 0.0043 0.0203
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0132 0.021 0.0969
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0081 0.0072 0.0061
Treponema pallidum DNA topoisomerase I (topA) 0.0132 0.021 0.02
Loa Loa (eye worm) hypothetical protein 0.0081 0.0072 0.0342
Trypanosoma cruzi DNA topoisomerase III, putative 0.0132 0.021 0.0569
Plasmodium falciparum DNA topoisomerase 3, putative 0.0132 0.021 0.02
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0515 0.1244 0.1235
Mycobacterium ulcerans hypothetical protein 0.0081 0.0072 0.0061
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.004 0.0107
Mycobacterium tuberculosis Conserved protein 0.0081 0.0072 0.0061
Trypanosoma cruzi cruzipain precursor, putative 0.0068 0.004 0.0107
Loa Loa (eye worm) hypothetical protein 0.039 0.0908 0.4381
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0132 0.021 0.02
Brugia malayi beta-lactamase 0.0081 0.0072 0.0298
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1425 0.3701 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0081 0.0072 0.0298

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.33 uM Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by Cell Titre Glo assay ChEMBL. 23484493
EC50 (ADMET) > 25 uM Cytotoxicity against human HepG2 cells after 72 hrs by Cell Titre Glo assay ChEMBL. 23484493

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 23484493

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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