TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 284.313 | Formula: C15H16N4O2
H donors: 3 H acceptors: 2 LogP: 0.74 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c[nH]c2c1c(OC1CCNCC1)ccc2C(=O)N
InChi: 1S/C15H16N4O2/c16-7-9-8-19-14-11(15(17)20)1-2-12(13(9)14)21-10-3-5-18-6-4-10/h1-2,8,10,18-19H,3-6H2,(H2,17,20)
InChiKey: LJQBAOLMNHGSQC-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	mitogen-activated protein kinase kinase kinase 5	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma japonicum	ko:K04426 mitogen-activated protein kinase kinase kinase 5, putative	Get druggable targets OG5_130258	All targets in OG5_130258
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130258	All targets in OG5_130258
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma mansoni	protein kinase	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma japonicum	IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma japonicum	Mitogen-activated protein kinase kinase kinase 15, putative	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma japonicum	IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing	Get druggable targets OG5_130258	All targets in OG5_130258
Loa Loa (eye worm)	STE/STE11/ASK protein kinase	Get druggable targets OG5_130258	All targets in OG5_130258
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma japonicum	IPR010993,Sterile alpha motif homology,domain-containing	Get druggable targets OG5_130258	All targets in OG5_130258
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	Get druggable targets OG5_130258	All targets in OG5_130258
Brugia malayi	Neuronal symmetry protein 1	Get druggable targets OG5_130258	All targets in OG5_130258
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma mansoni	protein kinase	Get druggable targets OG5_130258	All targets in OG5_130258
Schistosoma japonicum	Mitogen-activated protein kinase kinase kinase 15, putative	Get druggable targets OG5_130258	All targets in OG5_130258

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0382	0.1403	0.1403
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0382	0.1403	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0382	0.1403	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0382	0.1403	0.066
Onchocerca volvulus		0.0382	0.1403	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0382	0.1403	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0382	0.1403	0.066
Loa Loa (eye worm)	hypothetical protein	0.2263	1	1
Schistosoma mansoni	acetylcholinesterase	0.0382	0.1403	0.066
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2263	1	1
Brugia malayi	hypothetical protein	0.0382	0.1403	0.066
Loa Loa (eye worm)	hypothetical protein	0.0382	0.1403	0.1403
Brugia malayi	Carboxylesterase family protein	0.0382	0.1403	0.066
Loa Loa (eye worm)	hypothetical protein	0.0382	0.1403	0.1403
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0794	0.0794
Mycobacterium ulcerans	carboxylesterase, LipT	0.0382	0.1403	0.5
Echinococcus multilocularis	acetylcholinesterase	0.2263	1	1
Echinococcus granulosus	acetylcholinesterase	0.2263	1	1
Brugia malayi	Carboxylesterase family protein	0.0382	0.1403	0.066
Loa Loa (eye worm)	hypothetical protein	0.2263	1	1
Brugia malayi	Carboxylesterase family protein	0.0382	0.1403	0.066
Loa Loa (eye worm)	carboxylesterase	0.0382	0.1403	0.1403
Loa Loa (eye worm)	hypothetical protein	0.0382	0.1403	0.1403
Brugia malayi	Carboxylesterase family protein	0.0382	0.1403	0.066
Echinococcus granulosus	BC026374 protein S09 family	0.0382	0.1403	0.066
Onchocerca volvulus		0.0382	0.1403	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0382	0.1403	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0382	0.1403	0.066
Trichomonas vaginalis	spcc417.12 protein, putative	0.0382	0.1403	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.2263	1	1
Echinococcus granulosus	neuroligin	0.0382	0.1403	0.066
Loa Loa (eye worm)	acetylcholinesterase 1	0.2263	1	1
Echinococcus multilocularis	acetylcholinesterase	0.2263	1	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0075	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0382	0.1403	0.066
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0382	0.1403	0.066
Echinococcus granulosus	acetylcholinesterase	0.2263	1	1
Loa Loa (eye worm)	hypothetical protein	0.0382	0.1403	0.1403
Brugia malayi	Carboxylesterase family protein	0.2263	1	1
Onchocerca volvulus		0.0382	0.1403	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0382	0.1403	0.066
Loa Loa (eye worm)	carboxylesterase	0.2263	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0382	0.1403	0.066
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0382	0.1403	0.066
Onchocerca volvulus		0.0382	0.1403	0.5
Loa Loa (eye worm)	carboxylesterase	0.0382	0.1403	0.1403
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0075	0	0.5
Echinococcus multilocularis	neuroligin	0.0382	0.1403	0.066
Schistosoma mansoni	gliotactin	0.0382	0.1403	0.066
Onchocerca volvulus		0.0382	0.1403	0.5
Loa Loa (eye worm)	hypothetical protein	0.0382	0.1403	0.1403
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0382	0.1403	0.066
Echinococcus granulosus	carboxylesterase 5A	0.2263	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0382	0.1403	0.066
Loa Loa (eye worm)	hypothetical protein	0.0382	0.1403	0.1403

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.251 uM	Inhibition of ASK1 (unknown origin)	ChEMBL.	25172422

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

ChEMBL: CHEMBL3330171

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 927872