TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 415.441 | Formula: C24H21N3O4
H donors: 0 H acceptors: 3 LogP: 3.66 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1c1oc2c(n1)cc1c3c2cccc3c(=O)n(c1=O)CCN(C)C
InChi: 1S/C24H21N3O4/c1-26(2)11-12-27-23(28)16-9-6-8-15-20(16)17(24(27)29)13-18-21(15)31-22(25-18)14-7-4-5-10-19(14)30-3/h4-10,13H,11-12H2,1-3H3
InChiKey: LFFQVFYTPSBIOI-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	0.1041	0.1678	0.1678
Onchocerca volvulus		0.0028	0.0031	0.0185
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0042	0.0054	0.0054
Echinococcus granulosus	para nitrobenzyl esterase	0.1041	0.1678	0.1678
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0028	0.0031	0.0031
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0668	0.1073	0.6252
Plasmodium vivax	hypothetical protein, conserved	0.0047	0.0063	1
Onchocerca volvulus		0.0267	0.042	0.25
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0047	0.0063	1
Echinococcus multilocularis	voltage gated potassium channel	0.0012	0.0006	0.0006
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1041	0.1678	0.1678
Schistosoma mansoni	amine oxidase	0.0047	0.0063	0.0063
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0039	0.0049	0.0189
Loa Loa (eye worm)	hypothetical protein	0.1041	0.1678	0.1678
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0047	0.0063	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0047	0.0063	0.0063
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0028	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0212	0.0331	0.0331
Onchocerca volvulus		0.1041	0.1678	1
Plasmodium vivax	hypothetical protein, conserved	0.0047	0.0063	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.1041	0.1678	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0039	0.0049	0.0189
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0041	0.0041
Onchocerca volvulus		0.0019	0.0018	0.0107
Echinococcus multilocularis	choline O acetyltransferase	0.0184	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.1041	0.1678	0.1678
Brugia malayi	Carboxylesterase family protein	0.1041	0.1678	0.1678
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0028	0.0031	0.0031
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0414	0.066	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.0367	0.0367
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0047	0.0063	0.0505
Onchocerca volvulus		0.0034	0.0041	0.0244
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0019	0.0018	0.0018
Onchocerca volvulus		0.1041	0.1678	1
Schistosoma mansoni	choline o-acyltransferase	0.0028	0.0031	0.0031
Loa Loa (eye worm)	carboxylesterase	0.616	1	1
Loa Loa (eye worm)	choline O-acetyltransferase	0.0184	0.0286	0.0286
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1041	0.1678	0.1678
Loa Loa (eye worm)	hypothetical protein	0.1041	0.1678	0.1678
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0045	0.0045
Onchocerca volvulus		0.1041	0.1678	1
Schistosoma mansoni	choline o-acyltransferase	0.0184	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0006	0.0006
Schistosoma mansoni	voltage-gated potassium channel	0.0012	0.0006	0.0006
Loa Loa (eye worm)	hypothetical protein	0.616	1	1
Echinococcus granulosus	voltage gated potassium channel	0.0012	0.0006	0.0006
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.0028	0.0031	0.0031
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0019	0.0018	0.0018
Echinococcus multilocularis	acetylcholinesterase	0.616	1	1
Echinococcus multilocularis		0.0047	0.0063	0.0063
Schistosoma mansoni	hypothetical protein	0.0058	0.0081	0.0081
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Brugia malayi	Pre-SET motif family protein	0.0234	0.0367	0.0367
Toxoplasma gondii	histone lysine-specific demethylase	0.0047	0.0063	1
Loa Loa (eye worm)	carboxylesterase	0.1041	0.1678	0.1678
Echinococcus multilocularis	neuroligin	0.1041	0.1678	0.1678
Leishmania major	UDP-galactopyranose mutase	0.0047	0.0063	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0041	0.0041
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.1041	0.1678	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.616	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.1041	0.1678	0.1678
Brugia malayi	Choline O-acetyltransferase	0.0184	0.0286	0.0286
Schistosoma mansoni	cathepsin D (A01 family)	0.0019	0.0018	0.0018
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.1041	0.1678	0.1678
Entamoeba histolytica	hypothetical protein	0.004	0.0051	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.1041	0.1678	1
Brugia malayi	Carboxylesterase family protein	0.1041	0.1678	0.1678
Onchocerca volvulus		0.0019	0.0018	0.0107
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.0028	0.0031	0.0031
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0039	0.0039
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0019	0.0018	0.0018
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0047	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0018
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0668	0.1073	0.6252
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0063
Loa Loa (eye worm)	carboxylesterase	0.1041	0.1678	0.1678
Brugia malayi	amine oxidase, flavin-containing family protein	0.0047	0.0063	0.0063
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0047	0.0063	0.0063
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0012	0.0006	0.0006
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Entamoeba histolytica	hypothetical protein	0.004	0.0051	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.1041	0.1678	1
Brugia malayi	hypothetical protein	0.1041	0.1678	0.1678
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0041	0.0041
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0042	0.0054	0.0054
Onchocerca volvulus		0.0028	0.0031	0.0185
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0047	0.0063	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0042	0.0054	0.0054
Echinococcus granulosus	BC026374 protein S09 family	0.1041	0.1678	0.1678
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0019	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0063
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0028	0.0031	0.0031
Echinococcus granulosus	carboxylesterase 5A	0.616	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0018
Brugia malayi	hypothetical protein	0.0047	0.0063	0.0063
Schistosoma mansoni	acetylcholinesterase	0.1041	0.1678	0.1678
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Brugia malayi	Carboxylesterase family protein	0.1041	0.1678	0.1678
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0414	0.066	0.066
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0041	0.5113
Brugia malayi	aspartic protease BmAsp-1, identical	0.0019	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0063
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Schistosoma mansoni	voltage-gated potassium channel	0.0012	0.0006	0.0006
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1041	0.1678	0.1678
Entamoeba histolytica	hypothetical protein	0.004	0.0051	0.5
Brugia malayi	hypothetical protein	0.004	0.0051	0.0051
Brugia malayi	Carboxylesterase family protein	0.1041	0.1678	0.1678
Mycobacterium tuberculosis	Carboxylesterase LipT	0.1041	0.1678	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0047	0.0063	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0051	0.0051
Brugia malayi	hypothetical protein	0.0019	0.0018	0.0018
Echinococcus multilocularis	acetylcholinesterase	0.616	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0018
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0012	0.0006	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0286	0.0286
Schistosoma mansoni	gliotactin	0.1041	0.1678	0.1678
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.616	1	1
Brugia malayi	Choline O-acetyltransferase	0.0184	0.0286	0.0286
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.1041	0.1678	0.1678
Brugia malayi	Pre-SET motif family protein	0.0034	0.0041	0.0041
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Onchocerca volvulus		0.1041	0.1678	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0047	0.0063	0.0505
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0042	0.0054	0.0054
Echinococcus granulosus	choline O acetyltransferase	0.0184	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0063
Entamoeba histolytica	hypothetical protein	0.004	0.0051	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0063
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0063
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0414	0.066	1
Brugia malayi	aspartic protease BmAsp-2, identical	0.0019	0.0018	0.0018
Brugia malayi	Pepsin A precursor	0.0019	0.0018	0.0018
Echinococcus multilocularis	para nitrobenzyl esterase	0.1041	0.1678	0.1678
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0028	0.0031	0.0031
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0041	0.0041
Schistosoma mansoni	cathepsin D (A01 family)	0.0019	0.0018	0.0018
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0047	0.0063	0.0063
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Plasmodium falciparum	protoporphyrinogen oxidase	0.0047	0.0063	1
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0028	0.0031	0.0031
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0041	0.0041
Schistosoma mansoni	neuroligin 3 (S09 family)	0.1041	0.1678	0.1678
Loa Loa (eye worm)	hypothetical protein	0.1041	0.1678	0.1678
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0019	0.0018	0.0018
Onchocerca volvulus		0.0047	0.0063	0.0374
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0028	0.0031	0.0031
Echinococcus granulosus	acetylcholinesterase	0.616	1	1
Loa Loa (eye worm)	hypothetical protein	0.0414	0.066	0.066
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0047	0.0063	1
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0047	0.0063	1
Loa Loa (eye worm)	hypothetical protein	0.1041	0.1678	0.1678
Echinococcus granulosus	neuroligin	0.1041	0.1678	0.1678
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0047	0.0063	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.616	1	1
Onchocerca volvulus		0.1041	0.1678	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0031	0.0031
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0012	0.0006	0.0006
Schistosoma mansoni	memapsin-2 (A01 family)	0.0486	0.0775	0.0775
Loa Loa (eye worm)	aspartyl protease 6	0.0019	0.0018	0.0018
Onchocerca volvulus		0.0028	0.0031	0.0185
Schistosoma mansoni	BC026374 protein (S09 family)	0.1041	0.1678	0.1678
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.006	0.006
Leishmania major	C-8 sterol isomerase-like protein	0.0414	0.066	1
Onchocerca volvulus		0.0028	0.0031	0.0185
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0041	0.0041
Trichomonas vaginalis	set domain proteins, putative	0.0267	0.042	0.2419
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0019	0.0018	0.0018
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0047	0.0063	0.0063
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0041	0.0041
Echinococcus granulosus	acetylcholinesterase	0.616	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.1041	0.1678	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0047	0.0063	0.0063
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.1041	0.1678	0.1678
Schistosoma mansoni	amine oxidase	0.0047	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.616	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0051	0.0051
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0621	0.0996	0.5779
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0041	0.0041
Plasmodium vivax	SET domain protein, putative	0.0034	0.0041	0.5113
Brugia malayi	hypothetical protein	0.0019	0.0018	0.0018
Brugia malayi	Carboxylesterase family protein	0.616	1	1
Schistosoma mansoni	hypothetical protein	0.004	0.0051	0.0051
Brugia malayi	SWIRM domain containing protein	0.0047	0.0063	0.0063

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.89 uM	Cytotoxicity against human A549 cells by SRB assay	ChEMBL.	23353750
IC50 (functional)	= 1.3 uM	Cytotoxicity against mouse P388 cells by tetrazolium-formazan assay	ChEMBL.	23353750

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	23353750
Homo sapiens	ChEMBL23	23353750

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: CHEMBL2335362

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1736493