Detailed information for compound 1119467

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.584 | Formula: C30H21N5O3S
  • H donors: 3 H acceptors: 4 LogP: 5.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1sc(c(c1N)C(=O)N1NC(=O)C2C(C1=O)C1c3c(C2c2c1cccc2)cccc3)Nc1ccccc1
  • InChi: 1S/C30H21N5O3S/c31-14-20-26(32)25(28(39-20)33-15-8-2-1-3-9-15)30(38)35-29(37)24-22-18-12-6-4-10-16(18)21(23(24)27(36)34-35)17-11-5-7-13-19(17)22/h1-13,21-24,33H,32H2,(H,34,36)
  • InChiKey: FSAJXGXTOPUVBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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) acetyltransferase 0.0168 0.1506 0.6767
Echinococcus multilocularis dna polymerase eta 0.005 0.031 0.029
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0025 0.0005
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.0225 0.0524
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0214 0.0496
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0308 0.0567
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Loa Loa (eye worm) hypothetical protein 0.0238 0.2216 1
Leishmania major alpha glucosidase II subunit, putative 0.004 0.0214 0.0524
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0.0214 0.0524
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0041 0.0225 0.0554
Echinococcus granulosus lysosomal alpha glucosidase 0.018 0.1632 0.1614
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0.0214 0.0524
Schistosoma mansoni intermediate filament proteins 0.0027 0.0079 0.0113
Loa Loa (eye worm) hypothetical protein 0.005 0.031 0.1319
Onchocerca volvulus 0.0058 0.0398 0.0833
Brugia malayi vps4b-prov protein 0.0021 0.0021 0.0094
Echinococcus granulosus neutral alpha glucosidase AB 0.004 0.0214 0.0193
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0096 0.078 0.195
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.004 0.0214 0.0496
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.0819 0.3697
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.0819 0.08
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.0819 0.08
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0025 0.0021
Echinococcus multilocularis geminin 0.053 0.5164 0.5154
Schistosoma mansoni hypothetical protein 0.0038 0.0191 0.033
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.004 0.0214 0.0496
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.0161 0.0382
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Leishmania major hypothetical protein, conserved 0.0029 0.0105 0.0228
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0105 0.0228
Echinococcus multilocularis neuropeptide s receptor 0.1009 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0819 0.1553
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0386 0.3702 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0386 0.3702 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0168 0.1506 0.1489
Schistosoma mansoni hypothetical protein 0.0035 0.0167 0.0285
Trypanosoma cruzi katanin-like protein, putative 0.0021 0.0021 0.0000052295
Brugia malayi acetyltransferase, GNAT family protein 0.0168 0.1506 0.6797
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0096 0.078 0.195
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.0819 0.08
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0168 0.1506 0.2889
Echinococcus granulosus intermediate filament protein 0.0027 0.0079 0.0058
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0105 0.0215
Trypanosoma cruzi katanin, putative 0.0021 0.0021 0.0000052295
Trypanosoma cruzi Valosin-containing protein, putative 0.0386 0.3702 1
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.0398 0.0733
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0386 0.3702 0.7157
Echinococcus granulosus histone acetyltransferase KAT2B 0.0163 0.1459 0.1441
Mycobacterium tuberculosis Putative conserved ATPase 0.0243 0.2265 1
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0406 0.3913 0.39
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0191 0.086
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0025 0.0009
Echinococcus multilocularis lamin dm0 0.0027 0.0079 0.0058
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0386 0.3702 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0105 0.0382
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0267 0.0669
Entamoeba histolytica cdc48-like protein, putative 0.0386 0.3702 1
Schistosoma mansoni alpha-glucosidase 0.0155 0.1378 0.2639
Trypanosoma cruzi DNA polymerase eta, putative 0.005 0.031 0.0786
Trichomonas vaginalis maltase-glucoamylase, putative 0.004 0.0214 0.0496
Echinococcus granulosus dna polymerase kappa 0.0021 0.0025 0.0005
Trypanosoma cruzi katanin, putative 0.0021 0.0021 0.0000052295
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0025 0.0012
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Trichomonas vaginalis sucrase-isomaltase, putative 0.004 0.0214 0.0496
Loa Loa (eye worm) hypothetical protein 0.0026 0.0074 0.0242
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.004 0.0214 0.088
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0243 0.2265 0.5767
Brugia malayi hypothetical protein 0.0144 0.1267 0.5719
Trypanosoma cruzi katanin, putative 0.0021 0.0021 0.0000052295
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0079 0.0264
Loa Loa (eye worm) hypothetical protein 0.0027 0.0079 0.0264
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0025 0.0114
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0025 0.0012
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0041 0.0225 0.0204
Toxoplasma gondii cell division protein CDC48CY 0.0406 0.3913 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0041 0.0225 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0214 0.0525
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0214 0.0496
Echinococcus granulosus tumor protein p63 0.0398 0.383 0.3818
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0025 0.0009
Echinococcus multilocularis musashi 0.0027 0.0079 0.0058
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.0819 0.3638
Brugia malayi intermediate filament protein 0.0027 0.0079 0.0355
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0898 0.8879 0.8876
Loa Loa (eye worm) fidgetin protein 0.0021 0.0021 0.0000087686
Schistosoma mansoni hypothetical protein 0.053 0.5164 1
Echinococcus multilocularis neuropeptide receptor A26 0.1009 1 1
Schistosoma mansoni alpha glucosidase 0.004 0.0214 0.0375
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0105 0.0228
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Brugia malayi vesicle-fusing ATPase 0.0238 0.2216 1
Echinococcus granulosus lamin dm0 0.0027 0.0079 0.0058
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.0308 0.0739
Schistosoma mansoni lamin 0.0027 0.0079 0.0113
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0819 0.1553
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0168 0.1506 0.2888
Echinococcus granulosus neuropeptide receptor A26 0.1009 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.018 0.1632 0.1614
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0267 0.0669
Trypanosoma brucei Valosin-containing protein 0.0386 0.3702 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.0308 0.0739
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.018 0.1632 0.7338
Echinococcus granulosus geminin 0.053 0.5164 0.5154
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0168 0.1506 0.6798
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0041 0.0225 0.0554
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.0819 0.08
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0367 0.1656
Onchocerca volvulus 0.0104 0.0863 0.2046
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0025 0.0005
Trypanosoma cruzi katanin, putative 0.0021 0.0021 0.0000052295
Entamoeba histolytica hypothetical protein 0.0035 0.0167 0.0398
Trypanosoma cruzi vesicular transport protein (CDC48 homologue), putative 0.0021 0.0021 0.0000052295
Giardia lamblia DINP protein human, muc B family 0.0021 0.0025 0.002
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0041 0.0225 0.0929
Entamoeba histolytica hypothetical protein 0.0035 0.0167 0.0398
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0025 0.0012
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0308 0.0288
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0406 0.3913 0.39
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0041 0.0225 0.089
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Brugia malayi fidgetin protein 0.0021 0.0021 0.0094
Trypanosoma brucei DNA polymerase eta, putative 0.005 0.031 0.0786
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0819 0.1553
Loa Loa (eye worm) ATPase 0.0021 0.0021 0.0000087686
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0041 0.0225 0.089
Loa Loa (eye worm) vesicle-fusing ATPase 0.0238 0.2216 1
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.0225 0.0524
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0214 0.0496
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0406 0.3913 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0041 0.0225 0.0554
Mycobacterium ulcerans ATPase 0.0243 0.2265 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0214 0.0525
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0406 0.3913 0.7567
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0041 0.0225 0.0554
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0168 0.1506 0.1489
Echinococcus multilocularis lamin 0.0027 0.0079 0.0058
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.0308 0.0739
Schistosoma mansoni ap endonuclease 0.0041 0.0225 0.0396
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0214 0.0496
Schistosoma mansoni ap endonuclease 0.0041 0.0225 0.0396
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0167 0.0147
Echinococcus multilocularis lysosomal alpha glucosidase 0.018 0.1632 0.1614
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0105 0.0228
Giardia lamblia AAA family ATPase 0.0243 0.2265 1
Echinococcus granulosus dna polymerase eta 0.005 0.031 0.029
Entamoeba histolytica hypothetical protein 0.0035 0.0167 0.0398
Schistosoma mansoni lamin 0.0027 0.0079 0.0113
Loa Loa (eye worm) hypothetical protein 0.0144 0.1267 0.5679
Trypanosoma cruzi vacuolar transport protein 4A, putative 0.0021 0.0021 0.0000052295
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.0308 0.0739
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0025 0.0012
Leishmania major DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0214 0.0496
Trypanosoma brucei glucosidase, putative 0.004 0.0214 0.0524
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0105 0.0228
Echinococcus multilocularis neutral alpha glucosidase AB 0.004 0.0214 0.0193
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0406 0.3913 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0225 0.0554
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0079 0.0355
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0041 0.0225 0.0908
Brugia malayi hypothetical protein 0.0029 0.0105 0.0472
Brugia malayi ImpB/MucB/SamB family protein 0.005 0.031 0.14
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0041 0.0225 0.0554
Loa Loa (eye worm) VCP protein 0.0168 0.1506 0.6768
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0367 0.1656
Trypanosoma cruzi metalloprotease, putative 0.0021 0.0021 0.0000052295
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0167 0.0285
Leishmania major DNA polymerase eta, putative 0.0035 0.0161 0.0382
Brugia malayi exodeoxyribonuclease III family protein 0.0041 0.0225 0.1014
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0105 0.0228
Brugia malayi valosin containing protein 0.0238 0.2216 1
Trypanosoma brucei unspecified product 0.0021 0.0025 0.0012
Schistosoma mansoni DNA polymerase eta 0.005 0.031 0.0563
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0025 0.0012
Loa Loa (eye worm) hypothetical protein 0.0055 0.0367 0.1577
Loa Loa (eye worm) hypothetical protein 0.0144 0.1267 0.5679
Brugia malayi SAP1 protein 0.0021 0.0021 0.0094
Schistosoma mansoni alpha-glucosidase 0.0155 0.1378 0.2639
Trypanosoma cruzi vacuolar protein sorting-associated protein 4, putative 0.0021 0.0021 0.0000052295
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0041 0.0225 0.0204
Schistosoma mansoni hypothetical protein 0.053 0.5164 1
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0386 0.3702 1
Brugia malayi ATPase, AAA family protein 0.0021 0.0021 0.0094
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0041 0.0225 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0025 0.0012
Onchocerca volvulus Huntingtin homolog 0.0144 0.1267 0.31
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0167 0.0147
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.004 0.0214 0.0496
Plasmodium vivax cell division cycle ATPase, putative 0.0147 0.1295 0.331
Loa Loa (eye worm) hypothetical protein 0.0038 0.0191 0.0774
Echinococcus multilocularis tumor protein p63 0.0398 0.383 0.3818
Echinococcus granulosus lamin 0.0027 0.0079 0.0058
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Toxoplasma gondii cell division protein CDC48AP 0.0243 0.2265 0.5767
Trypanosoma cruzi katanin, putative 0.0021 0.0021 0.0000052295
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0225 0.0334
Brugia malayi hypothetical protein 0.0035 0.0167 0.0755
Onchocerca volvulus Huntingtin homolog 0.0144 0.1267 0.31
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0367 0.1577
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0025 0.0005
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.0161 0.0361
Brugia malayi Glycosyl hydrolases family 31 protein 0.004 0.0214 0.0965
Loa Loa (eye worm) hypothetical protein 0.0058 0.0398 0.1719
Leishmania major DNA polymerase eta, putative 0.005 0.031 0.0786
Entamoeba histolytica hypothetical protein 0.0035 0.0167 0.0398
Toxoplasma gondii exonuclease III APE 0.0041 0.0225 0.0524
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0025 0.0012
Giardia lamblia Histone acetyltransferase GCN5 0.0045 0.0267 0.1097
Brugia malayi Glycosyl hydrolases family 31 protein 0.018 0.1632 0.7363
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0025 0.0012
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0079 0.0264

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 20 mm Antibacterial activity against Escherichia coli at 2 mg/ml by agar diffusion method ChEMBL. 19581025
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Escherichia coli by twofold serial broth dilution method ChEMBL. 19581025

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.