Detailed information for compound 1842520

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.844 | Formula: C19H17BrClN3O2S2
  • H donors: 0 H acceptors: 3 LogP: 5.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)CN1C(=O)S/C(=C\c2sc(nc2Cl)N2CCCCC2)/C1=O
  • InChi: 1S/C19H17BrClN3O2S2/c20-13-6-4-12(5-7-13)11-24-17(25)15(28-19(24)26)10-14-16(21)22-18(27-14)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2/b15-10-
  • InChiKey: ZLXNOCUOJWJHOP-GDNBJRDFSA-N  

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
Giardia lamblia DINP protein human, muc B family 0.0032 0.0079 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0029 0.006 0.006
Plasmodium vivax SET domain protein, putative 0.0023 0.0028 0.2745
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0026 0.0045 0.0045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0171 0.0171
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0171 0.0171
Brugia malayi 6-phosphofructokinase 0.0103 0.0498 0.0498
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0082 0.0372 0.4191
Schistosoma mansoni hypothetical protein 0.0029 0.006 0.006
Schistosoma mansoni hypothetical protein 0.0029 0.006 0.006
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0.0054 0.5328
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Trypanosoma cruzi DNA polymerase eta, putative 0.0052 0.0198 0.0996
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0036 0.0101 0.0324
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0051 0.0189 0.0189
Schistosoma mansoni hypothetical protein 0.0029 0.006 0.006
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0032 0.0079 0.0079
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0082 0.0372 0.4191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0171 0.0171
Mycobacterium tuberculosis Probable dehydrogenase 0.0082 0.0372 0.4191
Mycobacterium ulcerans 6-phosphofructokinase 0.0103 0.0498 0.598
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0286 0.1579 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0032 0.0079 0.0079
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0091 0.0426 0.496
Entamoeba histolytica phosphofructokinase, putative 0.0103 0.0498 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0103 0.0498 0.0498
Loa Loa (eye worm) phosphofructokinase 0.0103 0.0498 0.0498
Loa Loa (eye worm) hypothetical protein 0.0023 0.0028 0.0028
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0103 0.0498 0.2952
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.171 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0023 0.0028 0.0028
Leishmania major DNA polymerase kappa, putative 0.0032 0.0079 0.022
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0082 0.0372 0.4191
Brugia malayi follicle stimulating hormone receptor 0.0221 0.1196 0.1196
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0171 0.0171
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0029 0.006 0.006
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0029 0.006 0.006
Brugia malayi phosphofructokinase 0.0103 0.0498 0.0498
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0054 0.0211 0.1884
Echinococcus multilocularis neuropeptide receptor A26 0.0363 0.2038 0.2038
Echinococcus multilocularis thioredoxin glutathione reductase 0.0036 0.0104 0.0104
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0023 0.0028 0.0028
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0054 0.0098
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0026 0.0045 0.0045
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0052 0.0198 1
Echinococcus granulosus dna polymerase kappa 0.0032 0.0079 0.0079
Brugia malayi glutathione reductase 0.0036 0.0101 0.0101
Loa Loa (eye worm) glutathione reductase 0.0036 0.0101 0.0101
Trypanosoma brucei DNA polymerase IV, putative 0.0032 0.0079 0.0376
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.004 0.0127 0.0538
Echinococcus multilocularis GPCR, family 2 0.0029 0.006 0.006
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0054 0.0211 0.0211
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0028 0.0054 0.1541
Mycobacterium tuberculosis Probable reductase 0.0082 0.0372 0.4191
Trypanosoma brucei DNA polymerase beta thumb, putative 0.004 0.0127 0.0688
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0029 0.006 0.006
Onchocerca volvulus 0.0023 0.0028 0.0282
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0026 0.0045 0.0045
Plasmodium vivax 6-phosphofructokinase, putative 0.0028 0.0054 0.5328
Plasmodium vivax thioredoxin reductase, putative 0.0036 0.0101 1
Brugia malayi Latrophilin receptor protein 2 0.0029 0.006 0.006
Trypanosoma cruzi trypanothione reductase, putative 0.0036 0.0101 0.0369
Schistosoma mansoni hypothetical protein 0.0176 0.0933 0.0933
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0028 0.0054 0.0098
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0026 0.0045 0.0045
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0091 0.0427 0.0427
Mycobacterium tuberculosis Probable oxidoreductase 0.0091 0.0426 0.496
Trichomonas vaginalis set domain proteins, putative 0.0185 0.0986 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Toxoplasma gondii hypothetical protein 0.0046 0.0162 0.7914
Trichomonas vaginalis phosphofructokinase, putative 0.0103 0.0498 0.4815
Echinococcus multilocularis neuropeptide s receptor 0.0363 0.2038 0.2038
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0054 0.0211 0.0211
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0103 0.0498 0.598
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0054 0.0211 0.0211
Toxoplasma gondii thioredoxin reductase 0.0036 0.0101 0.4329
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0049 0.0179 0.0877
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0026 0.0045 0.0045
Leishmania major trypanothione reductase 0.0036 0.0101 0.0369
Loa Loa (eye worm) hypothetical protein 0.0091 0.0427 0.0427
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0028 0.0054 0.0204
Trypanosoma cruzi DNA polymerase kappa, putative 0.0032 0.0079 0.022
Leishmania major DNA polymerase eta, putative 0.0052 0.0198 0.0996
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0054 0.0098
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0221 0.1196 0.1196
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0054 0.0098
Loa Loa (eye worm) 6-phosphofructokinase 0.0103 0.0498 0.0498
Leishmania major mitochondrial DNA polymerase beta 0.0286 0.1579 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0091 0.0427 0.0427
Trichomonas vaginalis DNA polymerase eta, putative 0.0032 0.0079 0.036
Brugia malayi ImpB/MucB/SamB family protein 0.0074 0.0328 0.0328
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.0211 0.0211
Schistosoma mansoni hypothetical protein 0.0062 0.0257 0.0257
Schistosoma mansoni 6-phosphofructokinase 0.0103 0.0498 0.0498
Schistosoma mansoni DNA polymerase eta 0.0074 0.0328 0.0328
Loa Loa (eye worm) hypothetical protein 0.0062 0.0257 0.0257
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0171 0.0171
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0023 0.0028 0.0028
Loa Loa (eye worm) thioredoxin reductase 0.0036 0.0101 0.0101
Echinococcus multilocularis ubiquitin specific protease 41 0.0026 0.0045 0.0045
Echinococcus multilocularis 6 phosphofructokinase 0.0103 0.0498 0.0498
Loa Loa (eye worm) hypothetical protein 0.171 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0054 0.0211 0.1081
Mycobacterium tuberculosis Conserved hypothetical protein 0.015 0.078 1
Trypanosoma brucei unspecified product 0.0032 0.0079 0.0376
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Trichomonas vaginalis phosphofructokinase, putative 0.0103 0.0498 0.4815
Toxoplasma gondii 6-phosphofructokinase 0.0028 0.0054 0.1541
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0023 0.0028 0.0028
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0.0054 0.5
Echinococcus multilocularis dna polymerase kappa 0.0032 0.0079 0.0079
Trypanosoma brucei DNA polymerase eta, putative 0.0074 0.0328 0.1975
Loa Loa (eye worm) hypothetical protein 0.0026 0.0045 0.0045
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0029 0.006 0.006
Echinococcus granulosus geminin 0.0176 0.0933 0.0933
Plasmodium falciparum thioredoxin reductase 0.0036 0.0101 1
Brugia malayi ImpB/MucB/SamB family protein 0.0032 0.0079 0.0079
Trichomonas vaginalis phosphofructokinase, putative 0.0103 0.0498 0.4815
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0052 0.0199 0.0199
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0171 0.0171
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Schistosoma mansoni 6-phosphofructokinase 0.0103 0.0498 0.0498
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0286 0.1579 1
Schistosoma mansoni hypothetical protein 0.0176 0.0933 0.0933
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0091 0.0427 0.0427
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0052 0.0199 0.0199
Entamoeba histolytica phosphofructokinase, putative 0.0103 0.0498 1
Brugia malayi Pre-SET motif family protein 0.0023 0.0028 0.0028
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0171 0.0171
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0054 0.0098
Leishmania major ATP-dependent phosphofructokinase 0.0103 0.0498 0.2952
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0.0054 0.5328
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0054 0.0211 0.1884
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0135 0.0689 0.4293
Loa Loa (eye worm) hypothetical protein 0.0074 0.0328 0.0328
Echinococcus granulosus dna polymerase eta 0.0074 0.0328 0.0328
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0135 0.0689 0.4201
Trichomonas vaginalis phosphofructokinase, putative 0.0103 0.0498 0.4815
Trypanosoma cruzi DNA polymerase kappa, putative 0.0032 0.0079 0.022
Trypanosoma cruzi DNA polymerase eta, putative 0.0074 0.0328 0.1845
Toxoplasma gondii phosphofructokinase PFKII 0.0028 0.0054 0.1541
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0082 0.0372 0.4191
Brugia malayi Pre-SET motif family protein 0.0163 0.0853 0.0853
Trypanosoma brucei DNA polymerase IV, putative 0.0032 0.0079 0.0376
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0032 0.0079 0.022
Echinococcus granulosus ubiquitin specific protease 41 0.0026 0.0045 0.0045
Leishmania major DNA polymerase eta, putative 0.0074 0.0328 0.1845
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0171 0.0171
Trypanosoma brucei DNA polymerase IV, putative 0.0032 0.0079 0.0376
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0054 0.0211 0.1884
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0054 0.0098
Echinococcus granulosus GPCR family 2 0.0029 0.006 0.006
Onchocerca volvulus 0.0185 0.0986 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.006 0.006
Trypanosoma brucei trypanothione reductase 0.0036 0.0101 0.0522
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0022 0.0023 0.0023
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0054 0.0098
Echinococcus granulosus 6 phosphofructokinase 0.0103 0.0498 0.0498
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0029 0.006 0.006
Echinococcus granulosus neuropeptide receptor A26 0.0363 0.2038 0.2038
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0028 0.0054 0.2733
Schistosoma mansoni lipoxygenase 0.0052 0.0199 0.0199
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0103 0.0498 1
Entamoeba histolytica phosphofructokinase, putative 0.0103 0.0498 1
Echinococcus multilocularis geminin 0.0176 0.0933 0.0933
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0171 0.0171
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0091 0.0426 0.4297
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0032 0.0079 0.036
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0023 0.0028 0.0028
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0026 0.0045 0.0045
Trypanosoma cruzi DNA polymerase kappa, putative 0.0032 0.0079 0.022
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0.0054 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.004 0.0127 0.0538
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0135 0.0689 0.4201
Echinococcus multilocularis dna polymerase eta 0.0074 0.0328 0.0328
Brugia malayi Thioredoxin reductase 0.0036 0.0101 0.0101
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0163 0.0853 0.0853
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0026 0.0045 0.0045
Echinococcus granulosus thioredoxin glutathione reductase 0.0036 0.0104 0.0104
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0023 0.0028 0.0028
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.004 0.0127 0.0538
Mycobacterium ulcerans hypothetical protein 0.015 0.078 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0032 0.0079 0.0079
Brugia malayi 6-phosphofructokinase 0.0103 0.0498 0.0498
Plasmodium falciparum glutathione reductase 0.0036 0.0101 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Echinococcus granulosus histone lysine methyltransferase setb 0.0023 0.0028 0.0028
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0091 0.0426 0.496
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0032 0.0079 0.0079
Plasmodium vivax glutathione reductase, putative 0.0036 0.0101 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0079 0.0376
Brugia malayi latrophilin 2 splice variant baaae 0.0062 0.0257 0.0257
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0286 0.1579 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0032 0.0079 0.0747
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0026 0.0045 0.0159
Plasmodium vivax 6-phosphofructokinase, putative 0.0028 0.0054 0.5328
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0032 0.0079 0.0079
Trypanosoma cruzi DNA polymerase kappa, putative 0.0032 0.0079 0.022
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0103 0.0498 0.3064
Schistosoma mansoni hypothetical protein 0.0029 0.006 0.006
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.171 1 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.171 1 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0103 0.0498 1
Echinococcus granulosus neuropeptide s receptor 0.0363 0.2038 0.2038

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0.62 % Inhibition of Rattus norvegicus (rat) kidney aldose reductase using D-L-glyceraldehyde as substRattus norvegicus (rat) e assessed as decrease in NADPH level at 10'-4 M measured for 5 min by spectrophotometric analysis 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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