TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 318.346 | Formula: C20H16NO3+
H donors: 0 H acceptors: 1 LogP: 3.24 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)OC1=C(Oc2c([N+]3=C1CC=C3)cccc2)c1ccccc1
InChi: 1S/C20H16NO3/c1-14(22)23-20-17-11-7-13-21(17)16-10-5-6-12-18(16)24-19(20)15-8-3-2-4-9-15/h2-10,12-13H,11H2,1H3/q+1
InChiKey: IQKFLCCSMGPDED-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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0413
Mycobacterium leprae	Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase).	0.0708	0.4891	1
Trichomonas vaginalis	Sentrin-specific protease, putative	0.0014	0.0022	0.0118
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0187	0.0912
Loa Loa (eye worm)	Ulp1 protease	0.0014	0.0022	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1595	1
Echinococcus granulosus	sentrin specific protease 7	0.0014	0.0022	0.0036
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0015	0.0028	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1097	0.688
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0106	0.0664
Echinococcus multilocularis	muscleblind protein 1	0.0166	0.1084	0.1796
Trypanosoma brucei	SUMO1/Ulp2, putative	0.0014	0.0022	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0106	0.0518
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0106	0.0112
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0187	0.117
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0309	0.1512
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0106	1
Echinococcus multilocularis	cpg binding protein	0.0065	0.0375	0.0622
Schistosoma mansoni	cpg binding protein	0.0061	0.0351	0.0581
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0182	0.1198	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0054	0.034
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0052	0.0257
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0106	0.0047
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0298	0.2011	0.1963
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0182	0.1198	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0044	0.0277
Mycobacterium ulcerans	chorismate synthase	0.1435	1	1
Echinococcus multilocularis	muscleblind protein	0.0166	0.1084	0.1796
Giardia lamblia	Sentrin specific protease, putative	0.0014	0.0022	0.5
Echinococcus granulosus	muscleblind protein	0.0166	0.1084	0.1796
Schistosoma mansoni	hypothetical protein	0.0017	0.0044	0.0073
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0309	0.1939
Schistosoma mansoni	hypothetical protein	0.0017	0.0044	0.0073
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0249	0.0413
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0052	0.0284	0.047
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0015	0.0028	0.0046
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0106	0.0047
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0249	0.1562
Loa Loa (eye worm)	Ulp1 protease	0.0014	0.0022	0.0136
Mycobacterium leprae	3-dehydroquinate synthase AroB	0.0116	0.0735	0.1314
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0298	0.2011	0.1994
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C48, putative	0.0014	0.0022	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0309	0.1939
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0015	0.0028	0.0046
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0413
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0179	0.0297
Plasmodium falciparum	sentrin-specific protease 1	0.0052	0.0284	0.0226
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0106	0.0047
Echinococcus granulosus	dnaJ subfamily B	0.0871	0.6036	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0044	0.0073
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0014	0.0022	0.0106
Plasmodium falciparum	chorismate synthase	0.1435	1	1
Onchocerca volvulus		0.0167	0.1097	1
Trypanosoma cruzi	hypothetical protein	0.0014	0.0022	0.5
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Schistosoma mansoni	alzheimer's disease beta-amyloid related	0.011	0.0696	0.1153
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0413
Brugia malayi	Muscleblind-like protein	0.0166	0.1084	0.53
Plasmodium vivax	chorismate synthase	0.1435	1	1
Mycobacterium tuberculosis	3-dehydroquinate synthase AroB	0.0116	0.0735	0.1411
Brugia malayi	CXXC zinc finger family protein	0.0061	0.0351	0.1714
Chlamydia trachomatis	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0182	0.1198	0.1178
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0106	0.3208
Echinococcus granulosus	sentrin specific protease 1	0.0052	0.0284	0.047
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0054	0.009
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0106	1
Onchocerca volvulus		0.0061	0.0351	0.3195
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0044	0.0073
Echinococcus granulosus	sentrin specific protease 8	0.0014	0.0022	0.0036
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0014	0.0022	0.0036
Schistosoma mansoni	3-dehydroquinate synthase	0.0116	0.0735	0.1217
Echinococcus multilocularis	dnaJ subfamily B	0.0871	0.6036	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0284	0.178
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0015	0.0028	0.0046
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0014	0.0022	0.0036
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0249	0.0413
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0249	0.0413
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0106	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0064	0.037	0.2322
Echinococcus multilocularis	sentrin specific protease 1	0.0052	0.0284	0.047
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0182	0.1198	0.1145
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Brugia malayi	Amyloid A4 extracellular domain containing protein	0.0302	0.2045	1
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0052	0.0284	0.0263
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0106	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0106	0.0664
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0179	0.0297
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0044	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0821	0.5144
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0022	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0106	0.0664
Schistosoma mansoni	cpg binding protein	0.0065	0.0375	0.0622
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0044	0.0277
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0052	0.0284	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0106	0.0047
Echinococcus multilocularis	sentrin specific protease 7	0.0014	0.0022	0.0036
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0052	0.0284	0.1388
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0106	0.0518
Mycobacterium tuberculosis	3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS)	0.0116	0.0735	0.1411
Echinococcus multilocularis	sentrin specific protease 8	0.0014	0.0022	0.0036
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0106	0.3208
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0014	0.0022	0.0106
Brugia malayi	hypothetical protein	0.0167	0.1097	0.5365
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0022	0.0136
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.0708	0.4891	1
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0014	0.0022	0.0106
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0044	0.0073
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0061	0.0351	0.2198
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Schistosoma mansoni	hypothetical protein	0.0038	0.0187	0.0309
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0044	0.0216
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0059	0.0016
Chlamydia trachomatis	dehyroquinate synthase	0.0116	0.0735	0.0715
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.013	0.0832	0.1378
Trichomonas vaginalis	sentrin/sumo-specific protease, senp8, putative	0.0014	0.0022	0.0118
Schistosoma mansoni	cpg binding protein	0.0065	0.0375	0.0622
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0044	0.0073
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0249	0.0413
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0249	0.1218
Chlamydia trachomatis	phosphoshikimate 1-carboxyl vinyltransferase	0.0298	0.2011	0.1994
Entamoeba histolytica	hypothetical protein	0.0037	0.0179	0.6003
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0106	0.0518
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0059	0.0038
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0052	0.0284	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0179	0.6003
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0044	0.0216
Echinococcus granulosus	GPCR family 2	0.0017	0.0044	0.0073
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0052	0.0284	0.047
Plasmodium vivax	sentrin-specific protease 1, putative	0.0052	0.0284	0.0263
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0106	0.0047
Entamoeba histolytica	hypothetical protein	0.0037	0.0179	0.6003
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0179	0.0297
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0059	0.0038
Schistosoma mansoni	hypothetical protein	0.0017	0.0044	0.0073
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0309	0.1512
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0106	0.0112
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0015	0.0028	0.0046
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0116	0.0735	0.0715
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0106	0.0047
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0106	0.3208
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0054	0.009
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0022	0.0118
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0298	0.2011	0.3981
Toxoplasma gondii	chorismate synthase, putative	0.1435	1	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0179	0.6003
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1084	0.6796
Echinococcus granulosus	cpg binding protein	0.0065	0.0375	0.0622
Schistosoma mansoni	hypothetical protein	0.0037	0.0179	0.0297
Schistosoma mansoni	hypothetical protein	0.0871	0.6036	1
Onchocerca volvulus		0.0026	0.0106	0.0965
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1084	0.6796
Onchocerca volvulus		0.0014	0.0022	0.0198
Brugia malayi	hypothetical protein	0.0037	0.0179	0.0876
Trypanosoma cruzi	SUMO1/Ulp2, putative	0.0014	0.0022	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.0044	0.0073
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0106	1
Mycobacterium ulcerans	3-dehydroquinate synthase	0.0116	0.0735	0.068
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118

Activities

Activity type	Activity value	Assay description	Source	Reference
Apoptotic Activity (functional)	= 0 %	Percent apoptotic activity of compound in human acute myelocytic leukemia HL-60 cells at 10 uM for 16 h	ChEMBL.	15974589
Apoptotic Activity (functional)	= 0 %	Percent apoptotic activity of compound in chronic myelogenous leukaemia K562 cells at 10 uM for 16 h	ChEMBL.	15974589
Apoptotic Activity (functional)	= 0 %	Percent apoptotic activity of compound in human acute myelocytic leukemia HL-60 cells at 10 uM for 16 h	ChEMBL.	15974589
Apoptotic Activity (functional)	= 0 %	Percent apoptotic activity of compound in chronic myelogenous leukaemia K562 cells at 10 uM for 16 h	ChEMBL.	15974589

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

No external resources registered for this compound

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 332385