TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.619 | Formula: C23H42N6O2
H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CC(CN(CC(C)C)CCCN1CCN(CC1)CCCNc1ccc(cn1)[N+](=O)[O-])C
InChi: 1S/C23H42N6O2/c1-20(2)18-28(19-21(3)4)12-6-11-27-15-13-26(14-16-27)10-5-9-24-23-8-7-22(17-25-23)29(30)31/h7-8,17,20-21H,5-6,9-16,18-19H2,1-4H3,(H,24,25)
InChiKey: AFGBGMCOIBEMRZ-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)	PAN domain-containing protein	0.0382344	0.263434	0.257503
Toxoplasma gondii	subtilisin SUB12	0.0382344	0.263434	0.0156245
Onchocerca volvulus		0.0382344	0.263434	0.257503
Toxoplasma gondii	PAN domain-containing protein	0.0990555	0.800949	0.73398
Loa Loa (eye worm)	hypothetical protein	0.0259104	0.15452	0.147711
Toxoplasma gondii	microneme protein MIC17C	0.0382344	0.263434	0.0156245
Loa Loa (eye worm)	hypothetical protein	0.0382344	0.263434	0.257503
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Loa Loa (eye worm)	trypsin family protein	0.0259104	0.15452	0.147711
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0259104	0.15452	0.145728
Echinococcus multilocularis	glycoprotein Antigen 5	0.0405644	0.284026	0.280441
Toxoplasma gondii	PAN domain-containing protein	0.0382344	0.263434	0.0156245
Schistosoma mansoni	DNA topoisomerase type I	0.0276368	0.169776	0.161143
Loa Loa (eye worm)	PAN domain-containing protein	0.0382344	0.263434	0.257503
Toxoplasma gondii	microneme protein, putative	0.0382344	0.263434	0.0156245
Loa Loa (eye worm)	hypothetical protein	0.0382344	0.263434	0.257503
Brugia malayi	Hemopexin family protein	0.015561	0.0630553	0.0630553
Loa Loa (eye worm)	hypothetical protein	0.0382344	0.263434	0.257503
Loa Loa (eye worm)	hypothetical protein	0.0109746	0.0225223	0.0146504
Onchocerca volvulus		0.0225314	0.124657	0.117607
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.121579	1	1
Echinococcus granulosus	transmembrane protease serine 3	0.0259104	0.15452	0.150286
Onchocerca volvulus		0.0225314	0.124657	0.117607
Onchocerca volvulus		0.0382344	0.263434	0.257503
Loa Loa (eye worm)	hypothetical protein	0.121579	1	1
Toxoplasma gondii	hypothetical protein	0.0382344	0.263434	0.0156245
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0259104	0.15452	0.150286
Brugia malayi	Trypsin-like protease protein 5	0.0259104	0.15452	0.15452
Loa Loa (eye worm)	hypothetical protein	0.0109746	0.0225223	0.0146504
Brugia malayi	Matrixin family protein	0.0109746	0.0225223	0.0225223
Loa Loa (eye worm)	TK/ROR protein kinase	0.121579	1	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0104589	0.0179645	0.0130467
Toxoplasma gondii	hypothetical protein	0.0382344	0.263434	0.0156245
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Schistosoma mansoni	hypothetical protein	0.0259104	0.15452	0.145728
Loa Loa (eye worm)	hypothetical protein	0.0259104	0.15452	0.147711
Toxoplasma gondii	PAN domain-containing protein	0.0382344	0.263434	0.0156245
Onchocerca volvulus	Matrilysin homolog	0.0109746	0.0225223	0.0146504
Toxoplasma gondii	PAN domain-containing protein	0.0382344	0.263434	0.0156245
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0405644	0.284026	0.276581
Brugia malayi	Matrixin family protein	0.0109746	0.0225223	0.0225223
Loa Loa (eye worm)	DOMON domain-containing protein	0.0225314	0.124657	0.117607
Loa Loa (eye worm)	hypothetical protein	0.0259104	0.15452	0.147711
Onchocerca volvulus		0.0382344	0.263434	0.257503
Onchocerca volvulus		0.0109746	0.0225223	0.0146504
Loa Loa (eye worm)	hypothetical protein	0.0609147	0.463875	0.459557
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0382344	0.263434	0.0156245
Schistosoma mansoni	DNA topoisomerase type I	0.0276368	0.169776	0.161143
Toxoplasma gondii	PAN domain-containing protein	0.0990555	0.800949	0.73398
Toxoplasma gondii	microneme protein MIC17A	0.0382344	0.263434	0.0156245
Loa Loa (eye worm)	hypothetical protein	0.0382344	0.263434	0.257503
Onchocerca volvulus		0.0259104	0.15452	0.147711
Loa Loa (eye worm)	hypothetical protein	0.00936067	0.00825894	0.000272153
Echinococcus granulosus	DNA topoisomerase 1	0.0369115	0.251743	0.247996
Schistosoma mansoni	DNA topoisomerase type I	0.0369115	0.251743	0.243962
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Onchocerca volvulus		0.0609147	0.463875	0.459557
Echinococcus multilocularis	Mastin	0.0405644	0.284026	0.280441
Onchocerca volvulus		0.0257923	0.153475	0.146658
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0159377	0.0663847	0.0566762
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.029818	0.189054	0.180621
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0259104	0.15452	0.150286
Schistosoma mansoni	hypothetical protein	0.0225314	0.124657	0.115554
Onchocerca volvulus		0.0225314	0.124657	0.117607
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0399022	0.278173	0.274559
Plasmodium falciparum	cysteine repeat modular protein 1	0.121579	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0684693	0.53064	0.525759
Loa Loa (eye worm)	hypothetical protein	0.0225314	0.124657	0.117607
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0382344	0.263434	0.0156245
Echinococcus granulosus	tissue type plasminogen activator	0.121579	1	1
Loa Loa (eye worm)	matrix metalloproteinase	0.0109746	0.0225223	0.0146504
Onchocerca volvulus		0.0382344	0.263434	0.257503
Onchocerca volvulus		0.0225314	0.124657	0.117607
Brugia malayi	Trypsin family protein	0.0259104	0.15452	0.15452
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0109746	0.0225223	0.0123577
Loa Loa (eye worm)	PAN domain-containing protein	0.0382344	0.263434	0.257503
Brugia malayi	Trypsin family protein	0.0259104	0.15452	0.15452
Schistosoma mansoni	serine/threonine protein kinase	0.0104589	0.0179645	0.00775251
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0259104	0.15452	0.150286
Loa Loa (eye worm)	hypothetical protein	0.0382344	0.263434	0.257503
Brugia malayi	Kringle domain containing protein	0.121579	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095907	0.0102918	0.00232137
Brugia malayi	SEA domain containing protein	0.0225314	0.124657	0.124657
Loa Loa (eye worm)	matrixin family protein	0.0265356	0.160045	0.15328
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0399022	0.278173	0.274559
Echinococcus granulosus	enteropeptidase	0.0405644	0.284026	0.280441
Loa Loa (eye worm)	DNA topoisomerase I	0.0369115	0.251743	0.245717
Schistosoma mansoni	serine/threonine protein kinase	0.0249522	0.146051	0.137171
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0249522	0.146051	0.139174
Loa Loa (eye worm)	hypothetical protein	0.0382344	0.263434	0.257503
Schistosoma mansoni	hypothetical protein	0.015561	0.0630553	0.0533122
Loa Loa (eye worm)	hypothetical protein	0.0259104	0.15452	0.147711
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0259104	0.15452	0.145728
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0243411	0.140651	0.13373
Loa Loa (eye worm)	PAN domain-containing protein	0.0382344	0.263434	0.257503
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.00933013	0.00798896	0.00798896
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Brugia malayi	Matrixin family protein	0.0265356	0.160045	0.160045
Brugia malayi	DNA topoisomerase I	0.0369115	0.251743	0.251743
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0609147	0.463875	0.4583
Toxoplasma gondii	PAN domain-containing protein	0.0382344	0.263434	0.0156245
Echinococcus multilocularis	DNA topoisomerase 1	0.0369115	0.251743	0.247996
Loa Loa (eye worm)	PAN domain-containing protein	0.0382344	0.263434	0.257503
Loa Loa (eye worm)	matrixin family protein	0.0243411	0.140651	0.13373
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0691234	0.53642	0.534099
Onchocerca volvulus		0.0382344	0.263434	0.257503
Brugia malayi	hypothetical protein	0.0259104	0.15452	0.15452
Echinococcus multilocularis	enteropeptidase	0.0405644	0.284026	0.280441
Echinococcus granulosus	Mastin	0.0405644	0.284026	0.280441
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Onchocerca volvulus	Matrilysin homolog	0.0243411	0.140651	0.13373
Onchocerca volvulus		0.0382344	0.263434	0.257503
Toxoplasma gondii	kringle domain-containing protein	0.121579	1	1
Loa Loa (eye worm)	hypothetical protein	0.0609147	0.463875	0.459557
Mycobacterium leprae	PROBABLE HYDROLASE	0.0133665	0.0436611	0.5
Leishmania major	DNA topoisomerase IB, large subunit	0.0276368	0.169776	0.163503
Brugia malayi	Matrixin family protein	0.0109746	0.0225223	0.0225223
Onchocerca volvulus		0.0259104	0.15452	0.147711
Onchocerca volvulus		0.0382344	0.263434	0.257503
Brugia malayi	Protein kinase domain containing protein	0.121579	1	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0259104	0.15452	0.150286
Schistosoma mansoni	hypothetical protein	0.121579	1	1
Onchocerca volvulus		0.0382344	0.263434	0.257503
Mycobacterium ulcerans	hypothetical protein	0.0259104	0.15452	1
Onchocerca volvulus		0.0350043	0.234888	0.228726
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0259104	0.15452	0.145728
Onchocerca volvulus		0.0382344	0.263434	0.257503
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0133665	0.0436611	0.5
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0259104	0.15452	0.15452
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Brugia malayi	Trypsin family protein	0.0259104	0.15452	0.15452
Onchocerca volvulus		0.0259104	0.15452	0.147711
Brugia malayi	Protein kinase domain containing protein	0.0249522	0.146051	0.146051
Loa Loa (eye worm)	hypothetical protein	0.0133665	0.0436611	0.0359594
Loa Loa (eye worm)	hypothetical protein	0.0257923	0.153475	0.146658
Loa Loa (eye worm)	hypothetical protein	0.0109746	0.0225223	0.0146504
Toxoplasma gondii	microneme protein MIC17B	0.0382344	0.263434	0.0156245
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0104589	0.0179645	0.0130467
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Echinococcus granulosus	tm gpcr rhodopsin	0.0691234	0.53642	0.534099
Echinococcus granulosus	glycoprotein Antigen 5	0.0405644	0.284026	0.280441
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Loa Loa (eye worm)	hypothetical protein	0.0382344	0.263434	0.257503
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0095907	0.0102918	0.00232137
Schistosoma mansoni	hypothetical protein	0.0259104	0.15452	0.145728
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Trypanosoma cruzi	hypothetical protein, conserved	0.121579	1	1
Toxoplasma gondii	microneme protein MIC4	0.0382344	0.263434	0.0156245
Onchocerca volvulus		0.0259104	0.15452	0.147711
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0276368	0.169776	1
Loa Loa (eye worm)	hypothetical protein	0.0132377	0.0425228	0.0348119
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0276368	0.169776	0.163503
Brugia malayi	Matrixin family protein	0.0109746	0.0225223	0.0225223
Brugia malayi	Muscle positioning protein 4	0.0257923	0.153475	0.153475
Schistosoma mansoni	serine/threonine protein kinase	0.0104589	0.0179645	0.00775251
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0259104	0.15452	0.150286
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Onchocerca volvulus		0.015561	0.0630553	0.0555098
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Onchocerca volvulus		0.0382344	0.263434	0.257503
Schistosoma mansoni	cercarial elastase (S01 family)	0.0259104	0.15452	0.145728
Leishmania major	hypothetical protein, conserved	0.121579	1	1
Echinococcus granulosus	Tolloid protein 1	0.0095907	0.0102918	0.00533551
Echinococcus multilocularis	Tolloid protein 1	0.0095907	0.0102918	0.00533551
Loa Loa (eye worm)	hypothetical protein	0.0259104	0.15452	0.147711
Brugia malayi	Trypsin family protein	0.0609147	0.463875	0.463875
Echinococcus multilocularis	tissue type plasminogen activator	0.121579	1	1
Onchocerca volvulus		0.0259104	0.15452	0.147711
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0133665	0.0436611	0.0436611
Brugia malayi	PAN domain containing protein	0.0382344	0.263434	0.263434
Loa Loa (eye worm)	hypothetical protein	0.0100212	0.0140963	0.00615655
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0259104	0.15452	0.145728
Onchocerca volvulus		0.0382344	0.263434	0.257503
Onchocerca volvulus		0.121579	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 49 uM	Cytotoxicity against human diploid embryonic lung cell line (MRC5 cells) using the colorimetric MTT assay	ChEMBL.	14552779
CC50 (functional)	= 49 uM	Cytotoxicity against human diploid embryonic lung cell line (MRC5 cells) using the colorimetric MTT assay	ChEMBL.	14552779
IC50 (functional)	= 758 nM	Antimalarial activity against CQ-resistant FcB1 strain of Plasmodium falciparum	ChEMBL.	14552779
IC50 (functional)	= 758 nM	Antimalarial activity against CQ-resistant FcB1 strain of Plasmodium falciparum	ChEMBL.	14552779
Inhibition (functional)	= 53 %	Compound was tested for its ability to inhibit the formation of beta hematin induced by 1-monooleoyl glycerol (MOG) at a concentration of 200 uM	ChEMBL.	14552779
Inhibition (functional)	= 53 %	Compound was tested for its ability to inhibit the formation of beta hematin induced by 1-monooleoyl glycerol (MOG) at a concentration of 200 uM	ChEMBL.	14552779
Selectivity index (functional)	= 65	Selectivity index of CC50 to that of IC50	ChEMBL.	14552779
VAR (functional)	= 3800	Vacuolar accumulation ratio (VAR) on beta-hematin inhibitory activity	ChEMBL.	14552779

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	14552779

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: CHEMBL125004

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 215587