TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 364.398 | Formula: C20H20N4O3
H donors: 3 H acceptors: 4 LogP: 2.89 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@H]1NC[C@H](C1)Nc1nc(nc2c1cccc2)c1ccccc1O
InChi: 1S/C20H20N4O3/c1-27-20(26)16-10-12(11-21-16)22-18-13-6-2-4-8-15(13)23-19(24-18)14-7-3-5-9-17(14)25/h2-9,12,16,21,25H,10-11H2,1H3,(H,22,23,24)/t12-,16-/m0/s1
InChiKey: RKVQETBRWSXNLR-LRDDRELGSA-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	checkpoint kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K06641 serine/threonine-protein kinase Chk2, putative	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus granulosus	serine:threonine protein kinase Chk2	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	kinase involved in DNA repair	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	kinase involved in DNA repair	Get druggable targets OG5_128695	All targets in OG5_128695
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus multilocularis	serine:threonine protein kinase Chk2	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	Get druggable targets OG5_128695	All targets in OG5_128695
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695

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)	carboxylesterase	0.0156	1	1
Brugia malayi	Carboxylesterase family protein	0.0026	0.1507	0.1135
Loa Loa (eye worm)	carboxylesterase	0.0026	0.1507	0.1128
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0254	0.1688
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0428	0.0132
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.1873	0.151
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0004	0.0035	0.023
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0254	0.1688
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0026	0.1507	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0068	0.4219	0.4203
Echinococcus granulosus	cpg binding protein	0.0034	0.1992	0.1745
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.1507	0.1484
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.1507	0.1484
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0026	0.1507	0.5
Brugia malayi	Carboxylesterase family protein	0.0026	0.1507	0.1135
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.1507	0.1484
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1507	0.1128
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0061	0.3745	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1507	0.1128
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0254	0.1688
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Echinococcus granulosus	carboxylesterase 5A	0.0156	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0046	0.2781	0.2762
Echinococcus granulosus	BC026374 protein S09 family	0.0026	0.1507	0.1244
Trichomonas vaginalis	helicase, putative	0.0007	0.0254	0.1688
Echinococcus granulosus	acetylcholinesterase	0.0156	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1507	0.1128
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0254	0.1688
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Echinococcus multilocularis	cpg binding protein	0.0034	0.1992	0.1745
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0026	0.1507	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Echinococcus multilocularis	acetylcholinesterase	0.0156	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1507	0.1128
Echinococcus multilocularis	para nitrobenzyl esterase	0.0026	0.1507	0.1244
Echinococcus multilocularis	neuroligin	0.0026	0.1507	0.1244
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0428	0.0132
Brugia malayi	hypothetical protein	0.0026	0.1507	0.1135
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.03	0.0274
Brugia malayi	Carboxylesterase family protein	0.0026	0.1507	0.1135
Echinococcus multilocularis	carboxylesterase 5A	0.0156	1	1
Entamoeba histolytica	protein kinase, putative	0.0046	0.2781	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0026	0.1507	0.1484
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0254	0.1688
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0254	0.1688
Schistosoma mansoni	acetylcholinesterase	0.0026	0.1507	0.1484
Entamoeba histolytica	protein kinase, putative	0.0046	0.2781	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0254	0.1688
Schistosoma mansoni	gliotactin	0.0026	0.1507	0.1484
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Trichomonas vaginalis	spcc417.12 protein, putative	0.0026	0.1507	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0156	1	1
Schistosoma mansoni	cpg binding protein	0.0034	0.1992	0.197
Schistosoma mansoni	cpg binding protein	0.0032	0.1873	0.1851
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1507	0.1128
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0046	0.2781	0.2558
Onchocerca volvulus		0.0032	0.1873	1
Trypanosoma cruzi	ISWI complex protein	0.0003	0	0.5
Echinococcus granulosus	neuroligin	0.0026	0.1507	0.1244
Loa Loa (eye worm)	hypothetical protein	0.0156	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0254	0.1688
Loa Loa (eye worm)	carboxylesterase	0.0026	0.1507	0.1128
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0254	0.1688
Loa Loa (eye worm)	hypothetical protein	0.0156	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1507	0.1128
Trichomonas vaginalis	hypothetical protein	0.0004	0.0035	0.023
Schistosoma mansoni	cpg binding protein	0.0034	0.1992	0.197
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0026	0.1507	0.5
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0046	0.278	0.2557
Brugia malayi	CXXC zinc finger family protein	0.0032	0.1873	0.1517
Brugia malayi	Carboxylesterase family protein	0.0026	0.1507	0.1135
Echinococcus granulosus	acetylcholinesterase	0.0156	1	1
Brugia malayi	Carboxylesterase family protein	0.0156	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0026	0.1507	0.1484
Plasmodium falciparum	zinc finger protein, putative	0.0004	0.0027	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0156	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0026	0.1507	0.1244
Mycobacterium ulcerans	carboxylesterase, LipT	0.0026	0.1507	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0004	0.0035	0.023
Trypanosoma brucei	ISWI complex protein	0.0003	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0156	1	1
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0046	0.278	0.2557
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.008	0.0053
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0026	0.1507	0.1244
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0026	0.1507	0.1244
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1507	0.1128
Echinococcus granulosus	para nitrobenzyl esterase	0.0026	0.1507	0.1244
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0046	0.2781	0.2558

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of CHK1 by DELFIA assay	ChEMBL.	21186793
IC50 (binding)	= 4.6 uM	Inhibition of CHK2 by DELFIA assay	ChEMBL.	21186793
Inhibition (binding)		Inhibition of human ERG at 10 uM	ChEMBL.	21186793

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: CHEMBL1650111

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 1492732