TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 538.723 | Formula: C34H42N4O2
H donors: 1 H acceptors: 2 LogP: 7.79 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCCN(C(c1nc2ccccc2c(=O)n1c1cccc(c1)C)CC)C(=O)Nc1c(cccc1C(C)C)C(C)C
InChi: 1S/C34H42N4O2/c1-8-20-37(34(40)36-31-26(22(3)4)17-13-18-27(31)23(5)6)30(9-2)32-35-29-19-11-10-16-28(29)33(39)38(32)25-15-12-14-24(7)21-25/h10-19,21-23,30H,8-9,20H2,1-7H3,(H,36,40)
InChiKey: WOZLJIKFANXXRA-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
Mycobacterium ulcerans	hypothetical protein	0.0023	0.043	0.3277
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0152	0.0045
Brugia malayi	MH2 domain containing protein	0.0115	0.4868	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0016	0.0121	0.0291
Schistosoma mansoni	hypothetical protein	0.0015	0.0062	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0311
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.4868	1
Brugia malayi	beta-lactamase family protein	0.0035	0.1	0.2054
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.043	0.0883
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.043	0.4062
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.1642	0.3374
Brugia malayi	Bromodomain containing protein	0.0037	0.1106	0.2273
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0016	0.0121	0.0366
Brugia malayi	beta-lactamase family protein	0.0035	0.1	0.2054
Onchocerca volvulus		0.0026	0.0581	0.2651
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0016	0.0121	0.0366
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0062	0.0126
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.043	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.1	1
Onchocerca volvulus		0.0035	0.1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.1642	0.3374
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.043	0.3277
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0997	0.4589
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.1	0.4606
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.4868	1
Mycobacterium ulcerans	hypothetical protein	0.0035	0.1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.043	0.3277
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.043	0.4062
Echinococcus granulosus	lamin dm0	0.0026	0.0581	0.2548
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1	0.2054
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0121	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1	0.2054
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.043	0.0326
Schistosoma mansoni	hypothetical protein	0.0015	0.0062	0.0099
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.043	0.3277
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0016	0.0121	0.0366
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0581	0.1193
Mycobacterium ulcerans	lipase LipD	0.0035	0.1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1	0.2054
Loa Loa (eye worm)	hypothetical protein	0.0023	0.043	0.0883
Echinococcus multilocularis	lamin	0.0026	0.0581	0.2548
Schistosoma mansoni	lamin	0.0026	0.0581	0.2432
Schistosoma mansoni	zinc finger protein	0.0019	0.0238	0.0891
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.043	0.3277
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0911	0.1871
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0376	0.1541
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1	0.2054
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0911	0.1871
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.1	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1642	0.3374
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1	0.4315
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0581	0.1193
Loa Loa (eye worm)	hypothetical protein	0.0068	0.261	0.5363
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0287	0.059
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1308	0.2687
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.1	0.4606
Onchocerca volvulus		0.0026	0.0581	0.2651
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.1	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0311
Echinococcus granulosus	zinc finger protein	0.0019	0.0238	0.0866
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0062	0.0126
Echinococcus multilocularis	lamin dm0	0.0026	0.0581	0.2548
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.1	0.5
Mycobacterium ulcerans	beta-lactamase	0.0035	0.1	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.043	0.0883
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1	0.5
Schistosoma mansoni	bromodomain containing protein	0.0061	0.2265	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0062	0.0099
Brugia malayi	PHD-finger family protein	0.0024	0.0485	0.0997
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0376	0.1541
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1	0.0903
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.043	0.3277
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0062	0.0126
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0376	0.151
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0016	0.0121	0.0366
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.1	0.0903
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0149	0.0307
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.1	0.0903
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.043	0.0883
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.043	0.0883
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.1	0.2054
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0581	0.2432
Schistosoma mansoni	hypothetical protein	0.0015	0.0062	0.0099
Echinococcus granulosus	lamin	0.0026	0.0581	0.2548
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1	0.2054
Loa Loa (eye worm)	hypothetical protein	0.0037	0.111	0.228
Echinococcus multilocularis	zinc finger protein	0.0019	0.0238	0.0866
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0152	0.5
Schistosoma mansoni	lamin	0.0026	0.0581	0.2432
Trichomonas vaginalis	esterase, putative	0.0035	0.1	0.5
Loa Loa (eye worm)	beta-lactamase	0.0035	0.1	0.2054
Onchocerca volvulus		0.0035	0.1	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.2099	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.043	0.0883
Leishmania major	hypothetical protein, conserved	0.0035	0.1	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0016	0.0121	0.0291
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0997	0.4589
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.043	0.4062
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0558	0.1146
Echinococcus multilocularis	musashi	0.0026	0.0581	0.2548
Brugia malayi	Bromodomain containing protein	0.0072	0.2809	0.577
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.2099	1
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0581	0.1193
Mycobacterium leprae	Probable lipase LipE	0.0035	0.1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0311
Brugia malayi	intermediate filament protein	0.0026	0.0581	0.1193
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1	0.2054
Toxoplasma gondii	ABC1 family protein	0.0035	0.1	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.1642	0.3374
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.043	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0016	0.0121	0.0291
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.1	0.2054
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1	0.0903
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1	0.0903
Schistosoma mansoni	hypothetical protein	0.0033	0.0911	0.3914
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0016	0.0121	0.0291
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.1	0.0903
Echinococcus granulosus	intermediate filament protein	0.0026	0.0581	0.2548
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0152	0.5
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.1	0.0903
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1	0.4315
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0311
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.043	0.0326
Onchocerca volvulus		0.0035	0.1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0581	0.1193
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.043	0.3277
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.1	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.043	0.5
Brugia malayi	beta-lactamase	0.0035	0.1	0.2054
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.043	0.3277
Schistosoma mansoni	hypothetical protein	0.002	0.0287	0.1112
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.1	0.0903
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0062	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0039	0.122	0.2505

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
CC50 (functional)	= 80.89 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	= 80.89 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 3.17 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 3.17 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 4.58 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 4.58 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IC50 (functional)	= 6.3 uM	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration	ChEMBL.	22096101
IFI promiscuity index	= 0.00943	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference
Schizont size (functional)		NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration	ChEMBL.	22096101

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783
Plasmodium yoelii	ChEMBL23	22096101

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: CHEMBL602013
Search by Novartis-GNF Malaria Box

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 605513