Detailed information for compound 1517306

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.326 | Formula: C13H13N3O3S
  • H donors: 0 H acceptors: 4 LogP: 2.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Oc1cccc(c1)C=C1SC2N(C1=O)NCN2
  • InChi: 1S/C13H9N3O3S/c1-8(17)19-10-4-2-3-9(5-10)6-11-12(18)16-13(20-11)14-7-15-16/h2-7H,1H3
  • InChiKey: CHERPLRJJWKRCH-UHFFFAOYSA-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
Entamoeba histolytica protein kinase, putative 0.00375127 0.0274989 0.0569786
Echinococcus granulosus fibroblast growth factor receptor 4 0.0111021 0.148513 0.212647
Trichomonas vaginalis cyclin B3, putative 0.00335139 0.0209158 0.0884675
Echinococcus multilocularis cyclin dependent kinase 1 0.0047149 0.0433628 0.122498
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0103696 0.136453 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.019503 0.286813 0.810236
Trypanosoma brucei cdc2-related kinase 3 0.0047149 0.0433628 0.734551
Schistosoma mansoni cell adhesion molecule 0.00581274 0.0614362 0.173555
Giardia lamblia G2/mitotic-specific cyclin B 0.00516524 0.0507765 1
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0111021 0.148513 0.419544
Trichomonas vaginalis cyclin A, putative 0.00516524 0.0507765 0.324054
Echinococcus granulosus tyrosine protein kinase Blk 0.00446866 0.0393091 0.0562843
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0047149 0.0433628 0.0260326
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.00346873 0.0228475 0.103708
Echinococcus granulosus defective proboscis extension response 0.0050901 0.0495395 0.0709326
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.00335139 0.0209158 0.0590862
Trichomonas vaginalis conserved hypothetical protein 0.00335139 0.0209158 0.0884675
Trypanosoma cruzi CYC2-like cyclin, putative 0.00516524 0.0507765 0.277964
Echinococcus multilocularis cyclins 0.00335139 0.0209158 0.0590862
Echinococcus multilocularis cyclin B3 1 0.00335139 0.0209158 0.0590862
Echinococcus multilocularis tyrosine protein kinase Src42A 0.00380475 0.0283794 0.0801705
Echinococcus granulosus tyrosine protein kinase Src42A 0.00380475 0.0283794 0.0406347
Loa Loa (eye worm) hypothetical protein 0.00581274 0.0614362 0.0444334
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0103696 0.136453 1
Echinococcus granulosus cyclins 0.00335139 0.0209158 0.029948
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116682 0.157833 0.820362
Loa Loa (eye worm) TK protein kinase 0.00375127 0.0274989 0.00988136
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0050042 0.0481255 0.941236
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0047149 0.0433628 1
Loa Loa (eye worm) hypothetical protein 0.0050901 0.0495395 0.0323212
Schistosoma mansoni tyrosine kinase 0.0225039 0.336216 0.949796
Brugia malayi protein-tyrosine kinase 0.00446866 0.0393091 0.110207
Brugia malayi Fibronectin type III domain containing protein 0.0050901 0.0495395 0.171504
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0445044 0.698403 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0232213 0.348026 0.983159
Loa Loa (eye worm) SRC-1 0.00516824 0.050826 0.033631
Loa Loa (eye worm) hypothetical protein 0.00365337 0.0258873 0.00824056
Echinococcus multilocularis cyclin dependent kinase 6 0.0235834 0.353987 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0103696 0.136453 0.692263
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.00825165 0.101587 0.698226
Trichomonas vaginalis cyclins, putative 0.00516524 0.0507765 0.324054
Echinococcus granulosus cyclin dependent kinase 6 0.0235834 0.353987 0.506853
Loa Loa (eye worm) hypothetical protein 0.00637883 0.0707555 0.0539215
Echinococcus granulosus tyrosine protein kinase Fyn 0.00516824 0.050826 0.0727747
Loa Loa (eye worm) TK protein kinase 0.00446866 0.0393091 0.0219054
Trichomonas vaginalis cyclins, putative 0.00516524 0.0507765 0.324054
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.00346873 0.0228475 0.0115744
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0100625 0.131399 0.956255
Echinococcus multilocularis cyclins 0.00335139 0.0209158 0.0590862
Echinococcus multilocularis tyrosine protein kinase Src42A 0.00516824 0.050826 0.143581
Brugia malayi Cyclin, N-terminal domain containing protein 0.00516524 0.0507765 0.178916
Schistosoma mansoni serine/threonine protein kinase 0.0235834 0.353987 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0071221 0.0829917 0.578215
Echinococcus multilocularis roundabout 2 0.00637883 0.0707555 0.199881
Trichomonas vaginalis cyclin B, putative 0.00516524 0.0507765 0.324054
Trypanosoma brucei mitotic cyclin 6 0.00516524 0.0507765 1
Trichomonas vaginalis cyclin D, putative 0.00335139 0.0209158 0.0884675
Trichomonas vaginalis cyclin B, putative 0.00335139 0.0209158 0.0884675
Echinococcus granulosus tyrosine protein kinase Fyn 0.00516824 0.050826 0.0727747
Loa Loa (eye worm) TK/KIN16 protein kinase 0.00647665 0.0723659 0.0555611
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.00346873 0.0228475 0.0425935
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0050901 0.0495395 0.139947
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0103696 0.136453 1
Loa Loa (eye worm) hypothetical protein 0.00516524 0.0507765 0.0335806
Loa Loa (eye worm) hypothetical protein 0.0050901 0.0495395 0.0323212
Entamoeba histolytica hypothetical protein 0.00825165 0.101587 0.698226
Echinococcus multilocularis Immunoglobulin 0.0050901 0.0495395 0.139947
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0047149 0.0433628 0.0260326
Echinococcus granulosus cyclin dependent kinase 1 0.0047149 0.0433628 0.0620885
Trichomonas vaginalis cyclins, putative 0.00335139 0.0209158 0.0884675
Trichomonas vaginalis cyclin B, putative 0.00516524 0.0507765 0.324054
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.00516824 0.050826 0.143581
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.00446866 0.0393091 0.0562843
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0047149 0.0433628 0.0260326
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.00516824 0.050826 0.143581
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00516824 0.050826 0.143581
Schistosoma mansoni tyrosine kinase 0.00516824 0.050826 0.143581
Trypanosoma cruzi cdc2-related kinase 1 0.0047149 0.0433628 0.215485
Echinococcus multilocularis tyrosine protein kinase Src64B 0.00516824 0.050826 0.143581
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00446866 0.0393091 0.111047
Trichomonas vaginalis CMGC family protein kinase 0.0047149 0.0433628 0.265563
Echinococcus granulosus cyclins 0.00335139 0.0209158 0.029948
Trypanosoma cruzi cdc2-related kinase 3 0.0047149 0.0433628 0.215485
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0047149 0.0433628 0.0620885
Loa Loa (eye worm) TK/ABL protein kinase 0.0232213 0.348026 0.336215
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00516824 0.050826 0.143581
Loa Loa (eye worm) hypothetical protein 0.00671617 0.076309 0.0595756
Brugia malayi Tyrosine-protein kinase abl-1 0.0104314 0.137472 0.69837
Brugia malayi cell division control protein 2 homolog 0.0047149 0.0433628 0.134495
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0111021 0.148513 0.419544
Brugia malayi Immunoglobulin I-set domain containing protein 0.00647665 0.0723659 0.308273
Echinococcus granulosus tyrosine protein kinase Fyn 0.00516824 0.050826 0.0727747
Loa Loa (eye worm) CAMK/CAMKL/NUAK protein kinase 0.0628245 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.00446866 0.0393091 0.111047
Echinococcus multilocularis tyrosine protein kinase Abl 0.0104314 0.137472 0.388354
Echinococcus granulosus roundabout 2 0.00637883 0.0707555 0.10131
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00516824 0.050826 0.143581
Loa Loa (eye worm) hypothetical protein 0.00451964 0.0401483 0.0227599
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0111021 0.148513 0.212647
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.00346873 0.0228475 0.0167197
Loa Loa (eye worm) hypothetical protein 0.00637883 0.0707555 0.0539215
Echinococcus multilocularis tyrosine protein kinase Fgr 0.00516824 0.050826 0.143581
Echinococcus granulosus Immunoglobulin 0.0050901 0.0495395 0.0709326
Trichomonas vaginalis cyclins, putative 0.00516524 0.0507765 0.324054
Trypanosoma brucei cdc2-related kinase 1 0.0047149 0.0433628 0.734551
Echinococcus multilocularis tyrosine protein kinase HCK 0.00375127 0.0274989 0.0776834
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.00516524 0.0507765 1
Trichomonas vaginalis CMGC family protein kinase 0.0047149 0.0433628 0.265563
Schistosoma mansoni cyclins 0.00335139 0.0209158 0.0590862
Echinococcus granulosus tyrosine protein kinase Src42A 0.00516824 0.050826 0.0727747
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.00671617 0.076309 0.21557
Echinococcus granulosus twitchin 0.00585144 0.0620733 0.088879
Trichomonas vaginalis cyclin D, putative 0.00335139 0.0209158 0.0884675
Schistosoma mansoni nephrin 0.00565619 0.0588588 0.166274
Schistosoma mansoni tyrosine kinase 0.00516824 0.050826 0.143581
Brugia malayi Cyclin, N-terminal domain containing protein 0.00516524 0.0507765 0.178916
Echinococcus granulosus cyclin dependent kinase 0.0047149 0.0433628 0.0620885
Loa Loa (eye worm) hypothetical protein 0.00901448 0.114145 0.0980973
Loa Loa (eye worm) hypothetical protein 0.0050901 0.0495395 0.0323212
Entamoeba histolytica cell division protein kinase 2, putative 0.0047149 0.0433628 0.194284
Schistosoma mansoni serine/threonine protein kinase 0.0047149 0.0433628 0.122498
Echinococcus granulosus neuroglian 0.00565619 0.0588588 0.0842764
Echinococcus multilocularis cyclins 0.00335139 0.0209158 0.0590862
Echinococcus multilocularis cyclin B 0.00516524 0.0507765 0.143442
Echinococcus granulosus cyclins 0.00335139 0.0209158 0.029948
Schistosoma mansoni tyrosine kinase 0.0111021 0.148513 0.419544
Echinococcus granulosus tyrosine protein kinase ABL1 0.0232213 0.348026 0.498317
Trypanosoma cruzi cyclin, putative 0.00516524 0.0507765 0.277964
Loa Loa (eye worm) hypothetical protein 0.0050901 0.0495395 0.0323212
Echinococcus multilocularis cyclins 0.00335139 0.0209158 0.0590862
Echinococcus granulosus cyclin b3 0.00335139 0.0209158 0.029948
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0103696 0.136453 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.00346873 0.0228475 0.0167197
Loa Loa (eye worm) TK protein kinase 0.0116682 0.157833 0.142576
Plasmodium vivax protein kinase Crk2 0.0047149 0.0433628 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0050901 0.0495395 0.171504
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.00581274 0.0614362 0.0879667
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.00346873 0.0228475 0.103708
Echinococcus granulosus tyrosine protein kinase Src64B 0.00516824 0.050826 0.0727747
Plasmodium falciparum protein kinase 5 0.0047149 0.0433628 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0053635 0.0540405 0.0773773
Giardia lamblia Kinase, CMGC CDK 0.0047149 0.0433628 0.835663
Loa Loa (eye worm) hypothetical protein 0.0050901 0.0495395 0.0323212
Echinococcus granulosus cyclin B3 1 0.00335139 0.0209158 0.029948
Trichomonas vaginalis cyclin B, putative 0.00516524 0.0507765 0.324054
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.00516824 0.050826 0.143581
Entamoeba histolytica cell division protein kinase 2, putative 0.0047149 0.0433628 0.194284
Echinococcus granulosus cyclin dependent kinase 5 0.0047149 0.0433628 0.0620885
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.00346873 0.0228475 0.0645433
Echinococcus multilocularis tyrosine protein kinase Srms 0.00446866 0.0393091 0.111047
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0071221 0.0829917 0.578215
Trichomonas vaginalis cyclins, putative 0.00516524 0.0507765 0.324054
Trichomonas vaginalis CMGC family protein kinase 0.0047149 0.0433628 0.265563
Echinococcus granulosus G2:mitotic specific cyclin B3 0.00335139 0.0209158 0.029948
Echinococcus multilocularis cyclins 0.00335139 0.0209158 0.0590862
Echinococcus multilocularis cyclins 0.00335139 0.0209158 0.0590862
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.00516824 0.050826 0.0727747
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.00516824 0.050826 0.0727747
Echinococcus multilocularis cyclins 0.00335139 0.0209158 0.0590862
Echinococcus multilocularis cyclin dependent kinase 1 0.0047149 0.0433628 0.122498
Schistosoma mansoni vesicular amine transporter 0.0050901 0.0495395 0.139947
Loa Loa (eye worm) cyclin domain-containing protein 0.00335139 0.0209158 0.00317895
Brugia malayi SRC-1 0.00516824 0.050826 0.179213
Entamoeba histolytica cyclin, putative 0.00516524 0.0507765 0.258451
Echinococcus multilocularis cyclin b3 0.00335139 0.0209158 0.0590862
Echinococcus granulosus cyclins 0.00335139 0.0209158 0.029948
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.019503 0.286813 0.410671
Leishmania major cyclin 0.00516524 0.0507765 1
Trypanosoma cruzi cyclin, putative 0.00516524 0.0507765 0.277964
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0103696 0.136453 1
Trypanosoma cruzi cyclin 6, putative 0.00516524 0.0507765 0.277964
Brugia malayi Tyrosine-protein kinase abl-1 0.0134894 0.187814 1
Echinococcus granulosus cyclin B 0.00516524 0.0507765 0.0727038
Trypanosoma cruzi cdc2-related kinase 3 0.0047149 0.0433628 0.215485
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.00913344 0.116104 0.570335
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0050901 0.0495395 0.139947
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.00346873 0.0228475 0.103708
Schistosoma mansoni cyclin B 0.00516524 0.0507765 0.143442
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.00671617 0.076309 0.109262
Giardia lamblia Hypothetical protein 0.00335139 0.0209158 0.338091
Giardia lamblia Cyclin A 0.00335139 0.0209158 0.338091
Loa Loa (eye worm) phosphatidylinositol 3 0.0173851 0.251947 0.238396
Echinococcus multilocularis cyclin dependent kinase 0.0047149 0.0433628 0.122498
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0050901 0.0495395 0.139947
Trichomonas vaginalis cyclin B, putative 0.00516524 0.0507765 0.324054
Echinococcus multilocularis neuroglian 0.00565619 0.0588588 0.166274
Onchocerca volvulus 0.00516524 0.0507765 0.5
Loa Loa (eye worm) hypothetical protein 0.00516524 0.0507765 0.0335806
Echinococcus granulosus tyrosine protein kinase HCK 0.00375127 0.0274989 0.0393741
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0103696 0.136453 1
Brugia malayi Protein kinase domain containing protein 0.0047149 0.0433628 0.134495
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.00459827 0.0414428 0.177666
Echinococcus multilocularis cyclin dependent kinase 5 0.0047149 0.0433628 0.122498
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.00671617 0.076309 0.331898
Brugia malayi hypothetical protein 0.0050901 0.0495395 0.171504
Trypanosoma cruzi cdc2-related kinase 1 0.0047149 0.0433628 0.215485
Echinococcus multilocularis Immunoglobulin 0.0050901 0.0495395 0.139947
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.019503 0.286813 0.810236
Giardia lamblia Kinase, CMGC CDK 0.0047149 0.0433628 0.835663
Schistosoma mansoni serine/threonine protein kinase 0.0047149 0.0433628 0.122498
Echinococcus granulosus tyrosine kinase 0.00446866 0.0393091 0.0562843
Loa Loa (eye worm) hypothetical protein 0.0050901 0.0495395 0.0323212
Echinococcus granulosus cyclins 0.00335139 0.0209158 0.029948
Schistosoma mansoni cyclin B3 0.00335139 0.0209158 0.0590862

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) > 0.989 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 1.25 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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