TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.405 | Formula: C24H18NO3+
H donors: 0 H acceptors: 1 LogP: 4.49 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)OC1=C(Oc2c([N+]3=C1CC=C3)cccc2)c1cccc2c1cccc2
InChi: 1S/C24H18NO3/c1-16(26)27-24-21-13-7-15-25(21)20-12-4-5-14-22(20)28-23(24)19-11-6-9-17-8-2-3-10-18(17)19/h2-12,14-15H,13H2,1H3/q+1
InChiKey: FAPSIUKSTMWDJJ-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
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0187	0.117
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.0708	0.4891	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0249	0.1218
Schistosoma mansoni	alzheimer's disease beta-amyloid related	0.011	0.0696	0.1153
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0284	0.178
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0022	0.0136
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0298	0.2011	0.1994
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0015	0.0028	0.0046
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0106	0.0047
Onchocerca volvulus		0.0167	0.1097	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0179	0.0297
Echinococcus granulosus	GPCR family 2	0.0017	0.0044	0.0073
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0054	0.009
Onchocerca volvulus		0.0061	0.0351	0.3195
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0022	0.0118
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0052	0.0284	0.047
Echinococcus multilocularis	muscleblind protein 1	0.0166	0.1084	0.1796
Brugia malayi	Muscleblind-like protein	0.0166	0.1084	0.53
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Entamoeba histolytica	hypothetical protein	0.0037	0.0179	0.6003
Onchocerca volvulus		0.0026	0.0106	0.0965
Chlamydia trachomatis	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0182	0.1198	0.1178
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0015	0.0028	0.0046
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0106	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1595	1
Echinococcus multilocularis	sentrin specific protease 7	0.0014	0.0022	0.0036
Schistosoma mansoni	cpg binding protein	0.0061	0.0351	0.0581
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0413
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C48, putative	0.0014	0.0022	0.5
Echinococcus granulosus	sentrin specific protease 8	0.0014	0.0022	0.0036
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0309	0.1939
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0106	1
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0014	0.0022	0.0036
Toxoplasma gondii	chorismate synthase, putative	0.1435	1	1
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0052	0.0284	1
Brugia malayi	hypothetical protein	0.0167	0.1097	0.5365
Schistosoma mansoni	hypothetical protein	0.0871	0.6036	1
Plasmodium vivax	sentrin-specific protease 1, putative	0.0052	0.0284	0.0263
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0052	0.0284	0.0263
Echinococcus granulosus	sentrin specific protease 1	0.0052	0.0284	0.047
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0106	0.0664
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0106	0.0518
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0116	0.0735	0.0715
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0106	0.0047
Entamoeba histolytica	hypothetical protein	0.0037	0.0179	0.6003
Schistosoma mansoni	hypothetical protein	0.0017	0.0044	0.0073
Trypanosoma cruzi	hypothetical protein	0.0014	0.0022	0.5
Schistosoma mansoni	cpg binding protein	0.0065	0.0375	0.0622
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0106	0.0112
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0249	0.0413
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0059	0.0016
Giardia lamblia	Sentrin specific protease, putative	0.0014	0.0022	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.0179	0.0297
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
Trypanosoma cruzi	SUMO1/Ulp2, putative	0.0014	0.0022	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0106	0.3208
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0044	0.0277
Echinococcus multilocularis	sentrin specific protease 8	0.0014	0.0022	0.0036
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0309	0.1512
Trichomonas vaginalis	Sentrin-specific protease, putative	0.0014	0.0022	0.0118
Schistosoma mansoni	hypothetical protein	0.0017	0.0044	0.0073
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0821	0.5144
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0106	0.0518
Mycobacterium leprae	Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase).	0.0708	0.4891	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0106	1
Brugia malayi	Amyloid A4 extracellular domain containing protein	0.0302	0.2045	1
Plasmodium vivax	chorismate synthase	0.1435	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0061	0.0351	0.2198
Loa Loa (eye worm)	hypothetical protein	0.0064	0.037	0.2322
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0249	0.0413
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0106	0.0047
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0249	0.0413
Brugia malayi	CXXC zinc finger family protein	0.0061	0.0351	0.1714
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0106	0.0047
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0106	0.0112
Entamoeba histolytica	hypothetical protein	0.0037	0.0179	0.6003
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0413
Mycobacterium ulcerans	chorismate synthase	0.1435	1	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0044	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0022	0.0136
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0413
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0106	0.0518
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0106	0.0047
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0052	0.0284	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0182	0.1198	0.5
Trichomonas vaginalis	sentrin/sumo-specific protease, senp8, putative	0.0014	0.0022	0.0118
Echinococcus multilocularis	cpg binding protein	0.0065	0.0375	0.0622
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0044	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0044	0.0277
Echinococcus multilocularis	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
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.013	0.0832	0.1378
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0052	0.0284	0.047
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0179	0.0297
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0179	0.0297
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0052	0.0284	0.1388
Schistosoma mansoni	hypothetical protein	0.0017	0.0044	0.0073
Brugia malayi	hypothetical protein	0.0037	0.0179	0.0876
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Echinococcus multilocularis	dnaJ subfamily B	0.0871	0.6036	1
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0182	0.1198	0.1145
Chlamydia trachomatis	dehyroquinate synthase	0.0116	0.0735	0.0715
Mycobacterium tuberculosis	3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS)	0.0116	0.0735	0.1411
Schistosoma mansoni	cpg binding protein	0.0065	0.0375	0.0622
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0014	0.0022	0.0036
Schistosoma mansoni	hypothetical protein	0.0017	0.0044	0.0073
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0298	0.2011	0.3981
Schistosoma mansoni	3-dehydroquinate synthase	0.0116	0.0735	0.1217
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Echinococcus granulosus	sentrin specific protease 7	0.0014	0.0022	0.0036
Loa Loa (eye worm)	Ulp1 protease	0.0014	0.0022	0.0136
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0106	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0106	0.0664
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0309	0.1939
Plasmodium falciparum	sentrin-specific protease 1	0.0052	0.0284	0.0226
Echinococcus granulosus	dnaJ subfamily B	0.0871	0.6036	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0187	0.0309
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0106	1
Trypanosoma brucei	SUMO1/Ulp2, putative	0.0014	0.0022	0.5
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Chlamydia trachomatis	phosphoshikimate 1-carboxyl vinyltransferase	0.0298	0.2011	0.1994
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1084	0.6796
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0298	0.2011	0.1963
Loa Loa (eye worm)	Ulp1 protease	0.0014	0.0022	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0106	0.0664
Entamoeba histolytica	hypothetical protein	0.0037	0.0179	0.6003
Echinococcus granulosus	muscleblind protein	0.0166	0.1084	0.1796
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Echinococcus multilocularis	muscleblind protein	0.0166	0.1084	0.1796
Mycobacterium tuberculosis	3-dehydroquinate synthase AroB	0.0116	0.0735	0.1411
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0182	0.1198	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0054	0.034
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0044	0.0073
Plasmodium falciparum	chorismate synthase	0.1435	1	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0059	0.0038
Onchocerca volvulus		0.0014	0.0022	0.0198
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0044	0.0073
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0052	0.0257
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0309	0.1512
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1097	0.688
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0014	0.0022	0.0118
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0044	0.0216
Mycobacterium ulcerans	3-dehydroquinate synthase	0.0116	0.0735	0.068
Echinococcus granulosus	cpg binding protein	0.0065	0.0375	0.0622
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0044	0.0073
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Echinococcus multilocularis	sentrin specific protease 1	0.0052	0.0284	0.047
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0187	0.0912
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0249	0.1562
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0015	0.0028	0.0046
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0015	0.0028	0.0046
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0015	0.0028	0.0046
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0054	0.009
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0014	0.0022	0.0106
Loa Loa (eye worm)	hypothetical protein	0.002	0.0059	0.0371
Mycobacterium leprae	3-dehydroquinate synthase AroB	0.0116	0.0735	0.1314
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0059	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1084	0.6796
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0106	0.0047
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0249	0.0413
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0106	0.3208

Activities

Activity type	Activity value	Assay description	Source	Reference
Apoptotic Activity (functional)	= 42 %	Percent apoptotic activity of compound in human acute myelocytic leukemia HL-60 cells at 10 uM for 16 h	ChEMBL.	15974589
Apoptotic Activity (functional)	= 42 %	Percent apoptotic activity of compound in human acute myelocytic leukemia HL-60 cells at 10 uM for 16 h	ChEMBL.	15974589
Apoptotic Activity (functional)	= 43 %	Percent apoptotic activity of compound in chronic myelogenous leukaemia K562 cells at 10 uM for 16 h	ChEMBL.	15974589
Apoptotic Activity (functional)	= 43 %	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 331525