TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.609 | Formula: C22H42N6
H donors: 1 H acceptors: 2 LogP: 3.36 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CC(CN(CC(C)C)CCCN1CCN(CC1)CCCNc1cnccn1)C
InChi: 1S/C22H42N6/c1-20(2)18-28(19-21(3)4)12-6-11-27-15-13-26(14-16-27)10-5-7-24-22-17-23-8-9-25-22/h8-9,17,20-21H,5-7,10-16,18-19H2,1-4H3,(H,24,25)
InChiKey: BQQDXHOPCWJDCM-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
Echinococcus multilocularis	muscleblind protein	0.0307	0.8393	0.834
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.315	0.2927
Echinococcus granulosus	tumor protein p63	0.0351	0.9644	0.9633
Entamoeba histolytica	hypothetical protein	0.0037	0.0567	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0053	0.1035	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.099	0.115
Onchocerca volvulus		0.0051	0.099	0.7437
Echinococcus multilocularis	RUN	0.0061	0.126	0.0976
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.099	0.0697
Entamoeba histolytica	hypothetical protein	0.0037	0.0567	1
Brugia malayi	TAR-binding protein	0.0126	0.315	0.3597
Echinococcus multilocularis	Polycystic kidney disease protein	0.0061	0.126	0.0976
Brugia malayi	hypothetical protein	0.0037	0.0567	0.0442
Echinococcus granulosus	mitogen activated protein kinase	0.0053	0.1035	0.0743
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0029	0.139
Brugia malayi	hypothetical protein	0.0061	0.126	0.1289
Echinococcus granulosus	mitogen activated protein kinase 3	0.0053	0.1035	0.0743
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1035	0.5
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0053	0.1035	0.5
Echinococcus granulosus	Polycystic kidney disease protein	0.0061	0.126	0.0976
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0205	1
Schistosoma mansoni	lipoxygenase	0.0254	0.6842	0.6739
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1035	0.5
Schistosoma mansoni	rab6-interacting	0.0061	0.126	0.0976
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0205	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1035	0.0743
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1035	0.5
Echinococcus granulosus	tar DNA binding protein	0.0126	0.315	0.2927
Schistosoma mansoni	loxhd1	0.0061	0.126	0.0976
Echinococcus multilocularis	muscleblind protein 1	0.0307	0.8393	0.834
Plasmodium vivax	multidomain scavenger receptor, putative	0.0061	0.126	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0315	0.0134
Schistosoma mansoni	hypothetical protein	0.0037	0.0567	0.026
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0053	0.1035	0.5
Loa Loa (eye worm)	RNA binding protein	0.0126	0.315	0.3732
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0205	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0567	0.026
Brugia malayi	hypothetical protein	0.0061	0.126	0.1289
Echinococcus granulosus	lipoxygenase domain containing protein	0.0061	0.126	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0307	0.8393	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0205	0.0211
Brugia malayi	Doublecortin family protein	0.0061	0.126	0.1289
Echinococcus multilocularis	mitogen activated protein kinase	0.0053	0.1035	0.0743
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0053	0.1035	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0205	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0567	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0053	0.1035	1
Echinococcus multilocularis	tar DNA binding protein	0.0126	0.315	0.2927
Schistosoma mansoni	hypothetical protein	0.0176	0.459	0.4414
Trypanosoma brucei	protein kinase, putative	0.0053	0.1035	0.5
Echinococcus granulosus	RUN	0.0061	0.126	0.0976
Entamoeba histolytica	hypothetical protein	0.0037	0.0567	1
Schistosoma mansoni	rab6-interacting	0.0061	0.126	0.0976
Echinococcus granulosus	geminin	0.0176	0.459	0.4414
Onchocerca volvulus		0.0061	0.126	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0205	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0205	0.0211
Echinococcus granulosus	muscleblind protein	0.0307	0.8393	0.834
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0205	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0053	0.1035	0.1203
Onchocerca volvulus		0.0028	0.0315	0.1043
Echinococcus multilocularis	tumor protein p63	0.0351	0.9644	0.9633
Onchocerca volvulus		0.0028	0.0315	0.1043
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0053	0.1035	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0027	0.03	0.0325
Schistosoma mansoni	hypothetical protein	0.0176	0.459	0.4414
Brugia malayi	Muscleblind-like protein	0.0307	0.8393	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0061	0.126	0.0976
Brugia malayi	intermediate filament protein	0.0028	0.0315	0.0134
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0061	0.126	0.0976
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0205	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.315	0.2927
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0029	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.1035	0.5
Schistosoma mansoni	hypothetical protein	0.0061	0.126	0.0976
Loa Loa (eye worm)	doublecortin family protein	0.0061	0.126	0.1473
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0567	0.026
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0567	0.026
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0053	0.1035	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0205	1
Brugia malayi	MAP kinase sur-1	0.0053	0.1035	0.1013
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.315	0.2927
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.315	0.2927
Loa Loa (eye worm)	hypothetical protein	0.0061	0.126	0.1473
Loa Loa (eye worm)	TAR-binding protein	0.0126	0.315	0.3732
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0061	0.126	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0205	0.0211
Echinococcus multilocularis	geminin	0.0176	0.459	0.4414
Plasmodium falciparum	LCCL domain-containing protein	0.0061	0.126	1
Loa Loa (eye worm)	hypothetical protein	0.0307	0.8393	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0315	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0061	0.126	0.1473
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0126	0.315	0.3732
Schistosoma mansoni	polycystin 1-related	0.0061	0.126	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0315	0.0343
Onchocerca volvulus		0.0061	0.126	1
Brugia malayi	RNA recognition motif domain containing protein	0.0126	0.315	0.3597
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0205	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0315	0.0343
Schistosoma mansoni	lipoxygenase	0.0363	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.1035	0.5
Giardia lamblia	Kinase, CMGC MAPK	0.0053	0.1035	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0205	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0205	1
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1035	0.5
Brugia malayi	RNA binding protein	0.0126	0.315	0.3597
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0205	1
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.315	0.2927

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 80 uM	Cytotoxicity against human diploid embryonic lung cell line (MRC5 cells) using the colorimetric MTT assay	ChEMBL.	14552779
CC50 (functional)	= 80 uM	Cytotoxicity against human diploid embryonic lung cell line (MRC5 cells) using the colorimetric MTT assay	ChEMBL.	14552779
IC50 (functional)	= 531 nM	Antimalarial activity against CQ-resistant FcB1 strain of Plasmodium falciparum	ChEMBL.	14552779
IC50 (functional)	= 531 nM	Antimalarial activity against CQ-resistant FcB1 strain of Plasmodium falciparum	ChEMBL.	14552779
IC50 (functional)	> 200 uM	Inhibition of formation of beta hematin induced by 1-monooleoyl glycerol (MOG)	ChEMBL.	14552779
IC50 (functional)	> 200 uM	Inhibition of formation of beta hematin induced by 1-monooleoyl glycerol (MOG)	ChEMBL.	14552779
Selectivity index (functional)	= 151	Selectivity index of CC50 to that of IC50	ChEMBL.	14552779
VAR (functional)	= 3600	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: CHEMBL122117

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 214642