Detailed information for compound 1736698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.463 | Formula: C20H19N5OS
  • H donors: 0 H acceptors: 4 LogP: 3.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)OCc1nnc(n1c1cccnc1)SC1CCCC1
  • InChi: 1S/C20H19N5OS/c21-12-15-5-3-7-17(11-15)26-14-19-23-24-20(27-18-8-1-2-9-18)25(19)16-6-4-10-22-13-16/h3-7,10-11,13,18H,1-2,8-9,14H2
  • InChiKey: LQQJJNOCOPXZLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens valosin containing protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium vivax cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Babesia bovis cell division control protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus multilocularis transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma japonicum ko:K01509 adenosinetriphosphatase [EC3.6.1.3], putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium vivax cell division cycle ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Mycobacterium tuberculosis Putative conserved ATPase Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Candida albicans microsomal protein of CDC48 family of ATPases Get druggable targets OG5_126926 All targets in OG5_126926
Neospora caninum hypothetical protein Get druggable targets OG5_126926 All targets in OG5_126926
Entamoeba histolytica cdc48-like protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Toxoplasma gondii cell division protein CDC48CY Get druggable targets OG5_126926 All targets in OG5_126926
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative Get druggable targets OG5_126926 All targets in OG5_126926
Trichomonas vaginalis spermatogenesis associated factor, putative Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania donovani Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Candida albicans microsomal protein of CDC48 family of ATPases Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma cruzi Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Theileria parva cell division cycle protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
Cryptosporidium hominis cell division cycle protein 48 Get druggable targets OG5_126926 All targets in OG5_126926
Toxoplasma gondii cell division protein CDC48AP Get druggable targets OG5_126926 All targets in OG5_126926
Cryptosporidium parvum CDC48 like AAA ATPase ortholog Get druggable targets OG5_126926 All targets in OG5_126926
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania infantum Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Mycobacterium ulcerans ATPase Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium falciparum cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus multilocularis transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
Loa Loa (eye worm) VCP protein Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium knowlesi cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania braziliensis Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma japonicum Transitional endoplasmic reticulum ATPase homolog 2, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium berghei cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Neospora caninum hypothetical protein Get druggable targets OG5_126926 All targets in OG5_126926
Babesia bovis cell division cycle protein ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Theileria parva cell division cycle protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus granulosus transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma brucei gambiense valosin-containing protein homolog,Transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Giardia lamblia AAA family ATPase Get druggable targets OG5_126926 All targets in OG5_126926
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania mexicana Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium yoelii cell division cycle protein 48 homolog Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma brucei Valosin-containing protein Get druggable targets OG5_126926 All targets in OG5_126926
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
Schistosoma mansoni serine/threonine protein kinase 0.043 0.9236 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0044 0.0694 1
Plasmodium falciparum protein kinase 5 0.0044 0.0694 1
Schistosoma mansoni serine/threonine protein kinase 0.0171 0.3497 0.376
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0034 0.0481 0.0481
Loa Loa (eye worm) vesicle-fusing ATPase 0.002 0.0169 0.0131
Giardia lamblia Kinase, CMGC CDK 0.0044 0.0694 0.7635
Trypanosoma brucei cdc2-related kinase 1 0.0044 0.0694 0.0263
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0044 0.0694 0.0658
Echinococcus granulosus mitogen activated protein kinase 11 0.0465 1 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.043 0.9236 0.9233
Plasmodium vivax protein kinase Crk2 0.0044 0.0694 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0044 0.0694 0.0263
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0694 0.0713
Echinococcus granulosus cyclin dependent kinase 5 0.0044 0.0694 0.0224
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.0854 0.0392
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.0854 0.0431
Brugia malayi Stress-activated protein kinase jnk-1 0.043 0.9236 0.9233
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.0694 0.5713
Echinococcus granulosus cyclin dependent kinase 0.0044 0.0694 0.0224
Trypanosoma cruzi cdc2-related kinase 1 0.0044 0.0694 0.0263
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0034 0.0481 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0854 1
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0171 0.3497 0.3472
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0171 0.3497 0.3168
Echinococcus multilocularis mitogen activated protein kinase 11 0.0465 1 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0465 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.0044 0.0694 0.0224
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.0854 0.0431
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.0854 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.0854 0.0431
Echinococcus granulosus mitogen activated protein kinase 14 0.0465 1 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0171 0.3497 0.3472
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0854 1
Trypanosoma cruzi cdc2-related kinase 3 0.0044 0.0694 0.0263
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0854 1
Trypanosoma cruzi cdc2-related kinase 3 0.0044 0.0694 0.0263
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0034 0.0481 0.0444
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.0854 0.0392
Echinococcus multilocularis mitogen activated protein kinase 14 0.0465 1 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0465 1 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0465 1 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0465 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.0694 0.0658
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.0694 0.0658
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.0694 0.5713
Entamoeba histolytica cell division protein kinase 2, putative 0.0044 0.0694 1
Echinococcus multilocularis cyclin dependent kinase 0.0044 0.0694 0.0658
Trypanosoma brucei protein kinase, putative 0.0051 0.0854 0.0431
Brugia malayi vesicle-fusing ATPase 0.002 0.0169 0.0131
Brugia malayi valosin containing protein 0.002 0.0169 0.0131
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0032 0.0443 0.6374
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.043 0.9236 0.9233
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0854 0.0431
Echinococcus multilocularis cyclin dependent kinase 1 0.0044 0.0694 0.0658
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.0854 0.0431
Brugia malayi Protein kinase domain containing protein 0.0044 0.0694 0.0658
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0854 1
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.0694 0.5713
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0032 0.0443 0.0439
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0854 0.0886
Brugia malayi map kinase activated protein kinase protein 2 0.0171 0.3497 0.3472
Loa Loa (eye worm) hypothetical protein 0.002 0.0169 0.0131
Giardia lamblia Kinase, CMGC CDK 0.0044 0.0694 0.7635
Mycobacterium ulcerans ATPase 0.002 0.0178 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.0854 0.0431
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0044 0.0694 0.0263
Brugia malayi MAP kinase sur-1 0.0051 0.0854 0.0819
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0694 0.0713
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.0854 0.0819
Trypanosoma brucei cdc2-related kinase 3 0.0044 0.0694 0.0263
Echinococcus granulosus c-Jun N-terminal kinases 0.043 0.9236 0.9198
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.0854 0.0819
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0465 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.0854 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0854 0.0431
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0044 0.0694 0.0224
Echinococcus multilocularis cyclin dependent kinase 1 0.0044 0.0694 0.0658
Toxoplasma gondii cell division protein CDC48AP 0.002 0.0178 0.0000043925
Toxoplasma gondii cell division protein CDC48CY 0.0034 0.0481 0.4484
Echinococcus multilocularis cyclin dependent kinase 5 0.0044 0.0694 0.0658
Loa Loa (eye worm) hypothetical protein 0.004 0.06 0.0564
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0044 0.0694 0.7635
Brugia malayi cell division control protein 2 homolog 0.0044 0.0694 0.0658
Trypanosoma cruzi cdc2-related kinase 1 0.0044 0.0694 0.0263
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.0854 0.0819
Echinococcus multilocularis mitogen activated protein kinase 14 0.0465 1 1
Mycobacterium tuberculosis Putative conserved ATPase 0.002 0.0178 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0465 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.129 uM Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay ChEMBL. 23245311
IC50 (functional) > 20 uM Cytotoxicity against human HCT116 cells after 72 hrs by luciferase reporter gene assay ChEMBL. 23245311

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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