TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.586 | Formula: C26H34N6O4
H donors: 1 H acceptors: 4 LogP: 1.78 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCNc1cc2c(=O)n(CCN(C)C)c(=O)c3c2c2c1c(=O)n(CCN(C)C)c(=O)c2cc3)C
InChi: 1S/C26H34N6O4/c1-28(2)10-9-27-19-15-18-20-16(23(33)31(25(18)35)13-11-29(3)4)7-8-17-21(20)22(19)26(36)32(24(17)34)14-12-30(5)6/h7-8,15,27H,9-14H2,1-6H3
InChiKey: ZHWPVXLGNFMUTK-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	flavoprotein disulfide reductase	0.0065	0.067	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0057	0.0549	0.1813
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.067	0.266
Echinococcus granulosus	geminin	0.0166	0.2181	0.2461
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0353	0.0399
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0112	0.0446
Toxoplasma gondii	microneme protein MIC17A	0.0044	0.0353	0.0353
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.066	0.0745
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0065	0.067	0.0756
Mycobacterium tuberculosis	Probable reductase	0.0431	0.6146	0.8853
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0229	0.3117	0.3517
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0229	0.0259
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.067	0.266
Toxoplasma gondii	subtilisin SUB12	0.0044	0.0353	0.0353
Onchocerca volvulus		0.0044	0.0353	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0065	0.067	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0065	0.067	0.266
Brugia malayi	glutathione reductase	0.0189	0.252	0.8085
Toxoplasma gondii	hypothetical protein	0.0044	0.0353	0.0353
Schistosoma mansoni	ran	0.0042	0.0322	0.0363
Leishmania major	hypothetical protein, conserved	0.0028	0.0112	0.0446
Brugia malayi	Importin beta-1 subunit	0.0057	0.0549	0.1761
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0065	0.067	0.2318
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0065	0.067	0.014
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0047	0.0386	0.1533
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0042	0.0322	0.1278
Toxoplasma gondii	microneme protein MIC17C	0.0044	0.0353	0.0353
Onchocerca volvulus		0.0044	0.0353	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0044	0.0353	0.0399
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0065	0.067	0.2318
Schistosoma mansoni	hypothetical protein	0.0166	0.2181	0.2461
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.066	0.0745
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0042	0.0322	0.0322
Plasmodium vivax	glutathione reductase, putative	0.0189	0.252	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0065	0.067	1
Toxoplasma gondii	PAN domain-containing protein	0.0044	0.0353	0.0353
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0612	0.8862	1
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0042	0.0322	0.1278
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0048	0.041	0.1316
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0042	0.0322	0.0871
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0431	0.6146	0.8853
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.066	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0065	0.067	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0145	0.1862	0.2101
Entamoeba histolytica	hypothetical protein	0.0047	0.0386	0.3642
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0047	0.0386	0.1847
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0145	0.1862	0.2101
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.067	0.266
Mycobacterium tuberculosis	Probable dehydrogenase	0.0431	0.6146	0.8853
Mycobacterium tuberculosis	Probable oxidoreductase	0.0479	0.6866	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0112	0.0446
Loa Loa (eye worm)	PAN domain-containing protein	0.0044	0.0353	0.0399
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Plasmodium falciparum	thioredoxin reductase	0.0065	0.067	0.266
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0065	0.067	0.5
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0112	0.0446
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0065	0.067	0.067
Loa Loa (eye worm)	PAN domain-containing protein	0.0044	0.0353	0.0399
Plasmodium vivax	importin-beta 2, putative	0.0057	0.0549	0.2178
Brugia malayi	Thioredoxin reductase	0.0189	0.252	0.8085
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0582	0.0657
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0047	0.0386	0.1847
Toxoplasma gondii	PAN domain-containing protein	0.0688	1	1
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0042	0.0322	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0353	0.0399
Onchocerca volvulus		0.0044	0.0353	1
Schistosoma mansoni	hypothetical protein	0.0612	0.8862	1
Trichomonas vaginalis	importin beta-1, putative	0.0047	0.0386	0.1847
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0065	0.067	0.266
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0065	0.067	0.266
Echinococcus multilocularis	snurportin 1	0.0612	0.8862	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.066	0.2118
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0112	0.0446
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.067	0.266
Schistosoma mansoni	importin beta-1	0.0057	0.0549	0.0619
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0065	0.067	0.2318
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0353	0.0399
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0189	0.252	0.2843
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0042	0.0322	0.1278
Trypanosoma cruzi	trypanothione reductase, putative	0.0189	0.252	1
Onchocerca volvulus		0.0044	0.0353	1
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0549	0.0619
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0582	0.0657
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0042	0.0322	0.1033
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Toxoplasma gondii	microneme protein, putative	0.0044	0.0353	0.0353
Leishmania major	GTP-binding protein, putative	0.0042	0.0322	0.1278
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0065	0.067	0.0756
Toxoplasma gondii	PAN domain-containing protein	0.0044	0.0353	0.0353
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0145	0.1862	0.2101
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0229	0.0259
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0431	0.6146	0.8853
Toxoplasma gondii	HEAT repeat-containing protein	0.0057	0.0549	0.0549
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0189	0.252	0.3083
Echinococcus granulosus	thioredoxin glutathione reductase	0.0189	0.252	0.2843
Schistosoma mansoni	hypothetical protein	0.0166	0.2181	0.2461
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0431	0.6146	0.8853
Toxoplasma gondii	PAN domain-containing protein	0.0044	0.0353	0.0353
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0112	0.0446
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0582	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0353	0.0399
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0065	0.067	0.5
Treponema pallidum	NADH oxidase	0.0065	0.067	0.5
Onchocerca volvulus		0.0044	0.0353	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0065	0.067	0.2151
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0145	0.1862	0.2101
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.066	0.262
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0044	0.0353	0.0353
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0065	0.067	0.266
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.066	0.262
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0044	0.0353	0.0353
Echinococcus granulosus	snurportin 1	0.0612	0.8862	1
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Brugia malayi	hypothetical protein	0.0028	0.0112	0.0361
Toxoplasma gondii	microneme protein MIC4	0.0044	0.0353	0.0353
Schistosoma mansoni	hypothetical protein	0.0036	0.0229	0.0259
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0479	0.6866	1
Echinococcus granulosus	transcription factor Dp 1	0.0038	0.0251	0.0284
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0065	0.067	0.266
Brugia malayi	hypothetical protein	0.0036	0.0229	0.0736
Brugia malayi	RNA, U transporter 1	0.0163	0.2133	0.6843
Loa Loa (eye worm)	thioredoxin reductase	0.0189	0.252	0.2843
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0353	0.0399
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0065	0.067	0.266
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0042	0.0322	0.1278
Loa Loa (eye worm)	glutathione reductase	0.0189	0.252	0.2843
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0353	0.0399
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0048	0.041	0.1316
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0065	0.067	0.266
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0112	0.0127
Onchocerca volvulus		0.0044	0.0353	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0431	0.6146	0.8853
Onchocerca volvulus		0.0044	0.0353	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0145	0.1862	0.2101
Loa Loa (eye worm)	PAN domain-containing protein	0.0044	0.0353	0.0399
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.066	0.2275
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0065	0.067	0.266
Loa Loa (eye worm)	PAN domain-containing protein	0.0044	0.0353	0.0399
Trypanosoma brucei	importin beta-1 subunit, putative	0.0057	0.0549	0.1813
Plasmodium falciparum	thioredoxin reductase	0.0189	0.252	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0065	0.067	0.266
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0065	0.067	0.0756
Toxoplasma gondii	PAN domain-containing protein	0.0044	0.0353	0.0353
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0065	0.067	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0229	0.0259
Leishmania major	trypanothione reductase	0.0189	0.252	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0582	0.2311
Trichomonas vaginalis	glutathione reductase, putative	0.0065	0.067	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0065	0.067	0.067
Entamoeba histolytica	Ran family GTPase	0.0042	0.0322	0.2149
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0582	0.0582
Plasmodium falciparum	importin beta, putative	0.0057	0.0549	0.2178
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0145	0.1862	0.2101
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.066	0.262
Onchocerca volvulus		0.0044	0.0353	1
Echinococcus granulosus	importin subunit beta 1	0.0057	0.0549	0.0619
Onchocerca volvulus		0.0044	0.0353	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0145	0.1862	0.2101
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Toxoplasma gondii	hypothetical protein	0.0044	0.0353	0.0353
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0145	0.1862	0.2101
Echinococcus multilocularis	transcription factor Dp 1	0.0038	0.0251	0.0284
Trypanosoma cruzi	trypanothione reductase, putative	0.0065	0.067	0.266
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0479	0.6866	1
Onchocerca volvulus		0.0044	0.0353	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.066	0.0745
Toxoplasma gondii	microneme protein MIC17B	0.0044	0.0353	0.0353
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0065	0.067	0.266
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0042	0.0322	0.0363
Plasmodium vivax	thioredoxin reductase, putative	0.0189	0.252	1
Plasmodium falciparum	glutathione reductase	0.0189	0.252	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.066	0.0745
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0145	0.1862	0.5975
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.067	0.266
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0479	0.6866	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0353	0.0399
Trypanosoma brucei	trypanothione reductase	0.0189	0.252	1
Plasmodium falciparum	glutathione reductase	0.0065	0.067	0.266
Echinococcus multilocularis	importin subunit beta 1	0.0057	0.0549	0.0619
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0582	0.0657
Toxoplasma gondii	thioredoxin reductase	0.0189	0.252	0.252
Trichomonas vaginalis	mercuric reductase, putative	0.0065	0.067	1
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0042	0.0322	0.0363
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0065	0.067	0.2318
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.067	0.266
Schistosoma mansoni	ran	0.0042	0.0322	0.0363
Onchocerca volvulus		0.0044	0.0353	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0112	0.0112
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Echinococcus multilocularis	geminin	0.0166	0.2181	0.2461
Brugia malayi	PAN domain containing protein	0.0044	0.0353	0.1133
Brugia malayi	follicle stimulating hormone receptor	0.0229	0.3117	1
Leishmania major	importin beta-1 subunit, putative	0.0047	0.0386	0.1533

Activities

Activity type	Activity value	Assay description	Source	Reference
deltaTm (binding)	= 4.2 degrees C	Stabilization of calf thymus duplex DNA at 0.5 uM by FRET assay	ChEMBL.	18243701
deltaTm (binding)	= 17.2 degrees C	Stabilization of human telomeric G4 DNA quadruplex at 0.5 uM by FRET assay	ChEMBL.	18243701
IC50 (functional)	= 18.5 nM	Antiproliferative activity against human MCF7 cells by SRB assay	ChEMBL.	18243701
IC50 (functional)	= 18.5 nM	Antiproliferative activity against human MCF7 cells by SRB assay	ChEMBL.	18243701
IC50 (functional)	= 25.1 nM	Antiproliferative activity against human A549 cells by SRB assay	ChEMBL.	18243701
IC50 (functional)	= 25.1 nM	Antiproliferative activity against human A549 cells by SRB assay	ChEMBL.	18243701
IC50 (functional)	= 137.5 nM	Antiproliferative activity against human WI38 cells by SRB assay	ChEMBL.	18243701
IC50 (functional)	= 137.5 nM	Antiproliferative activity against human WI38 cells by SRB assay	ChEMBL.	18243701

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18243701

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

PubChem: 42630345

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 507449