TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.288 | Formula: C18H13N5O2Se
H donors: 3 H acceptors: 3 LogP: 2.87 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)[Se]c1c[nH]c2c1cc(C#N)cc2
InChi: 1S/C18H13N5O2Se/c1-25-18(24)23-17-21-14-5-3-11(7-15(14)22-17)26-16-9-20-13-4-2-10(8-19)6-12(13)16/h2-7,9,20H,1H3,(H2,21,22,23,24)
InChiKey: CRZTYTDEOKRBCG-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

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.0624	0.3995
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0121	0.0404	0.0394
Loa Loa (eye worm)	carboxylesterase	0.2147	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0363	0.1547	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0053	0.0043
Echinococcus multilocularis	Niemann Pick C1 protein	0.0127	0.0432	0.0422
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0058	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1547	0.1547
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0121	0.0404	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0055	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0058	0.0058
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.0084	0.0074
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0363	0.1547	0.1545
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0036	0	0.5
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0053	0.0043
Entamoeba histolytica	phosphofructokinase, putative	0.0108	0.0339	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0108	0.0339	0.214
Loa Loa (eye worm)	carboxylesterase	0.0363	0.1547	0.1547
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.0624	0.3995
Brugia malayi	Carboxylesterase family protein	0.2147	1	1
Loa Loa (eye worm)	hypothetical protein	0.2147	1	1
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1547	0.1547
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0121	0.0404	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0251	0.0251
Entamoeba histolytica	phosphofructokinase, putative	0.0108	0.0339	1
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0053	0.0043
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0121	0.0404	0.0394
Trichomonas vaginalis	phosphofructokinase, putative	0.0108	0.0339	0.214
Echinococcus granulosus	6 phosphofructokinase	0.0108	0.0339	0.0329
Onchocerca volvulus		0.0363	0.1547	1
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0058	0.0048
Plasmodium vivax	acyl-CoA synthetase, putative	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1547	0.1547
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.0624	0.3995
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0084	0.0084
Schistosoma mansoni	BC026374 protein (S09 family)	0.0363	0.1547	0.1545
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0045	0.0042	0.0033
Loa Loa (eye worm)	MBCTL1	0.0054	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0053	0.0053
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0108	0.0339	0.5
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1547	0.1547
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.0084	0.0074
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0089	0.0251	0.6862
Trichomonas vaginalis	glucosylceramidase, putative	0.0256	0.1041	0.6706
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0121	0.0404	0.0394
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.0624	0.3995
Loa Loa (eye worm)	phosphofructokinase	0.0108	0.0339	0.0339
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0256	0.1041	0.1041
Echinococcus granulosus	Niemann Pick C1 protein	0.0127	0.0432	0.0422
Onchocerca volvulus		0.0363	0.1547	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0667	0.4273
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.0624	0.3995
Leishmania major	ATP-dependent phosphofructokinase	0.0108	0.0339	0.813
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0256	0.1041	0.1032
Entamoeba histolytica	phosphofructokinase, putative	0.0108	0.0339	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0256	0.1041	0.6706
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0058	0.0058
Onchocerca volvulus		0.0363	0.1547	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0048	0.0058	0.0374
Brugia malayi	6-phosphofructokinase	0.0108	0.0339	0.0329
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1547	0.1547
Schistosoma mansoni	6-phosphofructokinase	0.0108	0.0339	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0058	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1547	0.1547
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0121	0.0404	0.0404
Loa Loa (eye worm)	6-phosphofructokinase	0.0108	0.0339	0.0339
Trichomonas vaginalis	glucosylceramidase, putative	0.0256	0.1041	0.6706
Echinococcus granulosus	expressed conserved protein	0.0084	0.0225	0.0216
Echinococcus granulosus	carboxylesterase 5A	0.2147	1	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0053	0.0043
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0058	0.0374
Brugia malayi	Carboxylesterase family protein	0.0363	0.1547	0.1539
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.0624	0.3995
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.0084	0.0074
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0058	0.0374
Trichomonas vaginalis	glucosylceramidase, putative	0.0256	0.1041	0.6706
Schistosoma mansoni	gliotactin	0.0363	0.1547	0.1545
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0058	0.0048
Brugia malayi	mbt repeat family protein	0.0047	0.0053	0.0043
Mycobacterium ulcerans	6-phosphofructokinase	0.0108	0.0339	0.219
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0186	0.0711	0.0702
Schistosoma mansoni	hypothetical protein	0.0192	0.0741	0.0737
Brugia malayi	P38 map kinase family protein 2	0.0121	0.0404	0.0394
Trichomonas vaginalis	phosphofructokinase, putative	0.0108	0.0339	0.214
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0053	0.0053
Mycobacterium ulcerans	carboxylesterase, LipT	0.0363	0.1547	1
Brugia malayi	Cytochrome P450 family protein	0.0055	0.0091	0.0081
Plasmodium falciparum	acyl-CoA synthetase	0.0036	0	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0363	0.1547	0.1539
Schistosoma mansoni	6-phosphofructokinase	0.0108	0.0339	0.0336
Trichomonas vaginalis	glucosylceramidase, putative	0.0256	0.1041	0.6706
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0042	0.0042
Echinococcus granulosus	acetylcholinesterase	0.2147	1	1
Brugia malayi	Carboxylesterase family protein	0.0363	0.1547	0.1539
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0363	0.1547	1
Brugia malayi	Carboxylesterase family protein	0.0363	0.1547	0.1539
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0038	0.001	0.001
Echinococcus multilocularis	6 phosphofructokinase	0.0108	0.0339	0.0329
Schistosoma mansoni	acetylcholinesterase	0.0363	0.1547	0.1545
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0667	0.4273
Echinococcus multilocularis	carboxylesterase 5A	0.2147	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0363	0.1547	0.1539
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0048	0.0058	0.0374
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0053	0.0049
Trichomonas vaginalis	glucosylceramidase, putative	0.0256	0.1041	0.6706
Echinococcus multilocularis	acetylcholinesterase	0.2147	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0363	0.1547	0.1539
Echinococcus granulosus	mitogen activated protein kinase 14	0.0121	0.0404	0.0394
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.009	0.0257	0.0254
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0045	0.0042	0.0033
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0363	0.1547	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.0084	0.008
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0734	0.3304	0.3298
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0108	0.0339	1
Echinococcus multilocularis	geminin	0.0192	0.0741	0.0731
Loa Loa (eye worm)	6-phosphofructokinase	0.0108	0.0339	0.0339
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0058	0.0374
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0363	0.1547	0.1539
Schistosoma mansoni	patched 1	0.0038	0.001	0.0007
Loa Loa (eye worm)	carboxylesterase	0.0363	0.1547	0.1547
Echinococcus multilocularis	acetylcholinesterase	0.2147	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0089	0.0251	0.0241
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0048	0.0058	0.0374
Loa Loa (eye worm)	hypothetical protein	0.2147	1	1
Brugia malayi	6-phosphofructokinase	0.0108	0.0339	0.0329
Schistosoma mansoni	hypothetical protein	0.0287	0.119	0.1187
Echinococcus multilocularis	neuroligin	0.0363	0.1547	0.1539
Brugia malayi	mbt repeat family protein	0.0047	0.0053	0.0043
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0363	0.1547	0.1539
Mycobacterium ulcerans	hypothetical protein	0.0048	0.0058	0.0374
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0363	0.1547	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0048	0.0058	0.0374
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0048	0.0058	0.0374
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0121	0.0404	1
Echinococcus granulosus	geminin	0.0192	0.0741	0.0731
Echinococcus multilocularis	protein dispatched 1	0.0044	0.0035	0.0026
Onchocerca volvulus		0.0048	0.0058	0.0036
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0108	0.0339	0.219
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0363	0.1547	0.1545
Echinococcus granulosus	mitogen activated protein kinase 11	0.0121	0.0404	0.0394
Echinococcus granulosus	neuroligin	0.0363	0.1547	0.1539
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0048	0.0058	0.0374
Trichomonas vaginalis	phosphofructokinase, putative	0.0108	0.0339	0.214
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.0624	0.3995
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0121	0.0404	0.0394
Onchocerca volvulus	Glucosylceramidase homolog	0.0168	0.0624	0.3823
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0053	0.0049
Echinococcus granulosus	acetylcholinesterase	0.2147	1	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0186	0.0711	0.0702
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0051	0.0051
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0363	0.1547	1
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0053	0.0049
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0045	0.0042	0.0042
Onchocerca volvulus		0.0363	0.1547	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.2147	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0363	0.1547	0.1545
Echinococcus multilocularis	expressed conserved protein	0.0084	0.0225	0.0216
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2147	1	1
Onchocerca volvulus		0.0363	0.1547	1
Schistosoma mansoni	hypothetical protein	0.0192	0.0741	0.0737
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.0084	0.0074
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0363	0.1547	0.1545
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.0084	0.0074
Echinococcus granulosus	para nitrobenzyl esterase	0.0363	0.1547	0.1539
Brugia malayi	hypothetical protein	0.0363	0.1547	0.1539
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0121	0.0404	1
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1547	0.1547
Brugia malayi	Carboxylesterase family protein	0.0363	0.1547	0.1539
Brugia malayi	phosphofructokinase	0.0108	0.0339	0.0329
Echinococcus multilocularis	Niemann Pick C1 protein	0.0089	0.0251	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0038	0.001	0.001
Brugia malayi	Niemann-Pick C1 protein precursor	0.0089	0.0251	0.0241

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.07 uM	Growth inhibition of human A549 cells after 72 hrs by MTT assay	ChEMBL.	25262051

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25262051

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: CHEMBL3339058

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.

Detailed information for compound 933254