TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.578 | Formula: C22H40N4O3
H donors: 3 H acceptors: 5 LogP: 3.67 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCCNC1CCC2C3C1C(=O)C1C(O)CCC(C1C3NCN2)O)CC
InChi: 1S/C22H24N4O3/c1-3-26(4-2)11-5-10-23-14-7-6-13-17-18(14)22(29)20-16(28)9-8-15(27)19(20)21(17)25-12-24-13/h6-9,12,23,27-28H,3-5,10-11H2,1-2H3
InChiKey: MMESJMQYVFHVGD-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 granulosus	nicotinic acetylcholine receptor alpha subunit	0.0203	0.35	0.35
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0066	0.0639	0.0639
Entamoeba histolytica	hypothetical protein	0.0038	0.0049	0.4447
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0315	0.5846	0.5
Schistosoma mansoni	alpha-glucosidase	0.0155	0.2506	0.2506
Echinococcus multilocularis	neutral alpha glucosidase AB	0.004	0.0092	0.0092
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0066	0.0639	0.0639
Schistosoma mansoni	alpha glucosidase	0.004	0.0092	0.0092
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0066	0.0639	0.1826
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0066	0.0639	0.0639
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0181	0.3032	0.8663
Leishmania major	hypothetical protein, conserved	0.0055	0.0395	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.004	0.0092	0.5
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0066	0.0639	0.1826
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0066	0.0639	0.1826
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0315	0.5846	0.5
Brugia malayi	Cation transporter family protein	0.0066	0.0639	0.1826
Schistosoma mansoni	alpha-glucosidase	0.0155	0.2506	0.2506
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0639	0.1826
Brugia malayi	MH2 domain containing protein	0.0132	0.2022	0.5778
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Schistosoma mansoni	nAChR subunit	0.0066	0.0639	0.0639
Loa Loa (eye worm)	ACC-1 protein	0.0066	0.0639	0.1826
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0315	0.5846	0.5
Schistosoma mansoni	nAChR subunit	0.0066	0.0639	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0322	0.092
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.004	0.0092	0.5
Schistosoma mansoni	nAChR subunit	0.0066	0.0639	0.0639
Onchocerca volvulus		0.0066	0.0639	0.1826
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Schistosoma mansoni	hypothetical protein	0.0514	1	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0066	0.0639	0.0639
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0066	0.0639	0.0639
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1189	0.1189
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0092	0.5
Onchocerca volvulus		0.0066	0.0639	0.1826
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0315	0.5846	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0315	0.5846	1
Echinococcus multilocularis	geminin	0.0514	1	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0049	0.4447
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.011	1
Onchocerca volvulus		0.0066	0.0639	0.1826
Schistosoma mansoni	nAChR subunit	0.0066	0.0639	0.0639
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0066	0.0639	0.0639
Trichomonas vaginalis	sucrase-isomaltase, putative	0.004	0.0092	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0066	0.0639	0.0639
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0639	0.1826
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0203	0.35	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0639	0.1826
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0066	0.0639	0.0639
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0049	0.0049
Entamoeba histolytica	hypothetical protein	0.0038	0.0049	0.4447
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.0092	0.8386
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0066	0.0639	0.0639
Schistosoma mansoni	nAChR subunit	0.0066	0.0639	0.0639
Brugia malayi	hypothetical protein	0.0038	0.0049	0.0139
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0092	0.5
Schistosoma mansoni	hypothetical protein	0.0514	1	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Echinococcus granulosus	glycine receptor subunit beta	0.0066	0.0639	0.0639
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0066	0.0639	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0066	0.0639	0.0639
Brugia malayi	hypothetical protein	0.0055	0.0395	0.1129
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.1189	0.1189
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1189	0.1189
Schistosoma mansoni	hypothetical protein	0.0038	0.0049	0.0049
Loa Loa (eye worm)	LGC-31 protein	0.0066	0.0639	0.1826
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.2022	0.5778
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0203	0.35	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Echinococcus multilocularis	glycine receptor subunit beta	0.0066	0.0639	0.0639
Echinococcus granulosus	lysosomal alpha glucosidase	0.0181	0.3032	0.3032
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.011	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0315	0.5846	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0049	0.0049
Trypanosoma brucei	RNA helicase, putative	0.0112	0.1598	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.004	0.0092	0.0263
Onchocerca volvulus		0.0066	0.0639	0.1826
Schistosoma mansoni	nAChR subunit	0.0066	0.0639	0.0639
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.1189	0.3397
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.1189	0.3397
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0049	0.0049
Schistosoma mansoni	hypothetical protein	0.0112	0.1598	0.1598
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0092	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Loa Loa (eye worm)	ACC-1 protein	0.0066	0.0639	0.1826
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0066	0.0639	0.0639
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0322	0.092
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0066	0.0639	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0639	0.1826
Brugia malayi	excitatory GABA receptor EXP-1A	0.0066	0.0639	0.1826
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0066	0.0639	0.0639
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0092	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0639	0.1826
Echinococcus granulosus	nAChR subunit	0.0066	0.0639	0.0639
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0066	0.0639	0.1826
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0066	0.0639	0.1826
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0066	0.0639	0.1826
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0203	0.35	0.35
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0322	0.092
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.011	1
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.011	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.2022	0.5778
Schistosoma mansoni	nAChR subunit	0.0066	0.0639	0.0639
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0066	0.0639	0.0639
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0066	0.0639	0.1826
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0181	0.3032	0.3032
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0066	0.0639	0.0639
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0066	0.0639	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Echinococcus granulosus	glycine receptor subunit beta	0.0066	0.0639	0.0639
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0066	0.0639	0.1826
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0203	0.35	0.35
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.1189	0.1189
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0203	0.35	0.35
Onchocerca volvulus		0.0104	0.1439	0.4111
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0395	1
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.011	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0203	0.35	0.35
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0395	0.1129
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0066	0.0639	0.1826
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0181	0.3032	0.8663
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0066	0.0639	0.0639
Brugia malayi	Cation transporter family protein	0.0066	0.0639	0.1826
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0066	0.0639	0.1826
Echinococcus granulosus	neutral alpha glucosidase AB	0.004	0.0092	0.0092
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0395	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0181	0.3032	0.3032
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.004	0.0092	0.0263
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0066	0.0639	0.1826
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.1189	0.1189
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0203	0.35	0.35
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0066	0.0639	0.1826
Echinococcus multilocularis	glycine receptor subunit beta	0.0066	0.0639	0.0639
Toxoplasma gondii	LsmAD domain-containing protein	0.0055	0.0395	1
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0066	0.0639	0.0639
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0639	0.1826
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0092	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0049	0.4447
Onchocerca volvulus		0.0066	0.0639	0.1826
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0315	0.5846	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0066	0.0639	0.0639
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0322	0.092
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0066	0.0639	0.0639
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0315	0.5846	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0055	0.0395	0.2014
Loa Loa (eye worm)	hypothetical protein	0.0203	0.35	1
Onchocerca volvulus		0.0066	0.0639	0.1826
Trichomonas vaginalis	maltase-glucoamylase, putative	0.004	0.0092	0.5
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0066	0.0639	0.1826
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.0092	0.8386
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0066	0.0639	0.1826
Brugia malayi	Cation transporter family protein	0.0066	0.0639	0.1826
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1189	0.1189
Onchocerca volvulus	Putative nachr subunit	0.0203	0.35	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0639	0.1826
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.1189	0.1189
Echinococcus multilocularis	nAChR subunit	0.0066	0.0639	0.0639

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 12.97 nM	Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48 h exposure to compound)	ChEMBL.	10479282
IC50 (functional)	= 12.97 nM	Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48 h exposure to compound)	ChEMBL.	10479282
IC50 (functional)	= 21.04 nM	Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell line (72 h exposure to compound)	ChEMBL.	10479282
IC50 (functional)	= 21.04 nM	Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell line (72 h exposure to compound)	ChEMBL.	10479282
IC50 (functional)	= 69.9 nM	Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 h exposure to compound)	ChEMBL.	10479282
IC50 (functional)	= 69.9 nM	Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 h exposure to compound)	ChEMBL.	10479282
IC50 (functional)	= 140 nM	Compound was tested in vitro for cytotoxicity against MDR cell line K562R (RI) (72 h exposure to compound)	ChEMBL.	10479282
IC50 (functional)	= 140 nM	Compound was tested in vitro for cytotoxicity against MDR cell line K562R (RI) (72 h exposure to compound)	ChEMBL.	10479282

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	10479282
Homo sapiens	ChEMBL23	10479282

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 206584