TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 699.887 | Formula: C41H49N9O2
H donors: 4 H acceptors: 4 LogP: 5.47 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCNC(=O)c1ccc(c2c1nc1ccccc1c2)NCCN(C)C)CCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2)cccc1
InChi: 1S/C41H49N9O2/c1-48(2)20-16-42-36-15-14-31(39-33(36)25-29-11-7-9-13-35(29)47-39)41(52)45-19-23-50(5)22-18-44-40(51)30-26-37(43-17-21-49(3)4)32-24-28-10-6-8-12-34(28)46-38(32)27-30/h6-15,24-27,42-43H,16-23H2,1-5H3,(H,44,51)(H,45,52)
InChiKey: DHMIZLJFUXIUTP-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
Schistosoma mansoni	rab6-interacting	0.0039	0.0098	0.0017
Trichomonas vaginalis	CMGC family protein kinase	0.011	0.0646	0.5917
Schistosoma mansoni	lipoxygenase	0.0172	0.1122	0.1049
Echinococcus granulosus	survival motor neuron protein 1	0.0236	0.1614	0.1545
Mycobacterium tuberculosis	Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH)	0.0161	0.1036	0.0894
Echinococcus multilocularis	RUN	0.0039	0.0098	0.0017
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1323	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0257	0.1153
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0039	0.0098	0.0017
Leishmania major	cytochrome p450-like protein	0.0079	0.0407	0.0329
Echinococcus granulosus	microtubule associated protein 2	0.0688	0.51	0.5059
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1323	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.011	0.0646	0.057
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0257	0.1153
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0066	0.0304	0.0225
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0257	0.0103
Echinococcus multilocularis	transcription factor Dp 1	0.0038	0.0091	0.001
Echinococcus multilocularis	microtubule associated protein 2	0.0688	0.51	0.5059
Echinococcus multilocularis		0.0047	0.0156	0.0075
Schistosoma mansoni	hypothetical protein	0.0047	0.0156	0.0075
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0257	0.1153
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.1323	1	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0066	0.0304	0.0304
Brugia malayi	Intermediate filament tail domain containing protein	0.0049	0.0176	0.0176
Schistosoma mansoni	intermediate filament proteins	0.0049	0.0176	0.0095
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.1323	1	1
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.011	0.0646	0.0646
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0066	0.0304	0.0225
Onchocerca volvulus		0.0048	0.0168	0.8951
Brugia malayi	cytochrome P450	0.0047	0.0156	0.0156
Leishmania major	cytochrome p450-like protein	0.0047	0.0156	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0098	0.0098
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.011	0.0646	0.0498
Loa Loa (eye worm)	cytochrome P450 family protein	0.0079	0.0407	0.0407
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0161	0.1036	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0304	0.0225
Echinococcus multilocularis	isocitrate dehydrogenase	0.1323	1	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.1323	1	1
Echinococcus multilocularis	lamin dm0	0.0049	0.0176	0.0095
Schistosoma mansoni	microtubule-associated protein tau	0.0688	0.51	0.5059
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0169	0.0169
Plasmodium vivax	serine/threonine kinase-1, putative	0.011	0.0646	0.0554
Schistosoma mansoni	polycystin 1-related	0.0039	0.0098	0.0017
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0049	0.0176	0.0176
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1323	1	1
Leishmania major	isocitrate dehydrogenase, putative	0.0161	0.1036	0.0963
Schistosoma mansoni	lamin	0.0049	0.0176	0.0095
Echinococcus granulosus	lamin	0.0049	0.0176	0.0095
Toxoplasma gondii	isocitrate dehydrogenase	0.1323	1	1
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0161	0.1036	0.1036
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0079	0.0407	0.2857
Brugia malayi	Cytochrome P450 family protein	0.0047	0.0156	0.0156
Loa Loa (eye worm)	cytochrome P450 family protein	0.0079	0.0407	0.0407
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0161	0.1036	0.1036
Echinococcus granulosus	dual specificity protein kinase clk2	0.011	0.0646	0.057
Schistosoma mansoni	rab6-interacting	0.0039	0.0098	0.0017
Brugia malayi	hypothetical protein	0.0039	0.0098	0.0098
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0066	0.0304	0.0225
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0172	0.1122	0.1049
Brugia malayi	Doublecortin family protein	0.0039	0.0098	0.0098
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0047	0.0156	0.0075
Echinococcus multilocularis		0.0109	0.064	0.0563
Schistosoma mansoni	serine/threonine protein kinase	0.011	0.0646	0.057
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.1323	1	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0039	0.0098	0.0017
Onchocerca volvulus		0.0049	0.0176	1
Brugia malayi	Cytochrome P450 family protein	0.0079	0.0407	0.0407
Loa Loa (eye worm)	intermediate filament protein	0.0049	0.0176	0.0176
Schistosoma mansoni	lipoxygenase	0.0102	0.058	0.0503
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0168	0.0168
Echinococcus multilocularis	Polycystic kidney disease protein	0.0039	0.0098	0.0017
Brugia malayi	Protein kinase domain containing protein	0.011	0.0646	0.0646
Brugia malayi	Probable isocitrate dehydrogenase	0.0161	0.1036	0.1036
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0304	0.0225
Onchocerca volvulus		0.0049	0.0176	1
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.011	0.0646	0.057
Brugia malayi	Probable isocitrate dehydrogenase	0.0161	0.1036	0.1036
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1323	1	1
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.011	0.0646	0.057
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.1323	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0118	0.0704	0.0704
Trypanosoma cruzi	cytochrome P450, putative	0.0079	0.0407	0.0329
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0047	0.0156	0.0075
Trypanosoma brucei	cytochrome P450, putative	0.0079	0.0407	0.0329
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0257	0.0178
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.1323	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0081	0.0081
Schistosoma mansoni	unc-13 (munc13)	0.0161	0.1036	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0098	0.0098
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.1323	1	1
Brugia malayi	intermediate filament protein	0.0049	0.0176	0.0176
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0161	0.1036	0.5
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0161	0.1036	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1323	1	1
Leishmania major	cytochrome p450-like protein	0.0047	0.0156	0.0075
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0066	0.0304	0.2336
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.011	0.0646	0.057
Echinococcus granulosus	lamin dm0	0.0049	0.0176	0.0095
Brugia malayi	follicle stimulating hormone receptor	0.0194	0.1294	0.1294
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0172	0.1122	0.1049
Leishmania major	protein kinase, putative	0.011	0.0646	0.057
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0257	0.0178
Echinococcus multilocularis	survival motor neuron protein 1	0.0236	0.1614	0.1545
Echinococcus granulosus	cytochrome P450 2K1	0.0047	0.0156	0.0075
Loa Loa (eye worm)	isocitrate dehydrogenase	0.1323	1	1
Loa Loa (eye worm)	CYP4Cod1	0.0079	0.0407	0.0407
Echinococcus granulosus	Polycystic kidney disease protein	0.0039	0.0098	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0176	0.0176
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0047	0.0156	0.0075
Echinococcus multilocularis	musashi	0.0049	0.0176	0.0095
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0161	0.1036	1
Loa Loa (eye worm)	cytochrome P450	0.0047	0.0156	0.0156
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0304	0.0225
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0066	0.0304	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0049	0.0049
Echinococcus granulosus	intermediate filament protein	0.0049	0.0176	0.0095
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0161	0.1036	0.1036
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0161	0.1036	0.0963
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0257	0.0178
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0194	0.1294	0.1294
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0168	0.0087
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.011	0.0646	0.057
Trypanosoma cruzi	cytochrome P450, putative	0.0079	0.0407	0.0329
Schistosoma mansoni	loxhd1	0.0039	0.0098	0.0017
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0066	0.0304	0.0304
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0047	0.0156	0.0075
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0161	0.1036	0.0963
Schistosoma mansoni	lamin	0.0049	0.0176	0.0095
Brugia malayi	Cytochrome P450 family protein	0.0079	0.0407	0.0407
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0161	0.1036	0.1036
Echinococcus multilocularis	dual specificity protein kinase clk2	0.011	0.0646	0.057
Brugia malayi	Cytochrome P450 family protein	0.0118	0.0704	0.0704
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0257	0.0178
Brugia malayi	hypothetical protein	0.0236	0.1614	0.1614
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0257	0.0103
Schistosoma mansoni	cytochrome P450	0.0047	0.0156	0.0075
Echinococcus granulosus	lipoxygenase domain containing protein	0.0039	0.0098	0.0017
Echinococcus multilocularis	lamin	0.0049	0.0176	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1036	0.1036
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1323	1	1
Echinococcus granulosus	RUN	0.0039	0.0098	0.0017
Schistosoma mansoni	hypothetical protein	0.0039	0.0098	0.0017
Toxoplasma gondii	isocitrate dehydrogenase	0.1323	1	1
Echinococcus granulosus	hypothetical protein	0.0109	0.064	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0109	0.064	0.064
Brugia malayi	hypothetical protein	0.0039	0.0098	0.0098
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.1323	1	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1614	0.1614
Schistosoma mansoni	hypothetical protein	0.0048	0.0168	0.0087
Plasmodium falciparum	protein serine/threonine kinase-1	0.011	0.0646	0.0554
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0161	0.1036	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.011	0.0646	0.057
Schistosoma mansoni	isocitrate dehydrogenase	0.0161	0.1036	0.0963
Giardia lamblia	Kinase, CMGC CLK	0.011	0.0646	1
Leishmania major	protein kinase, putative	0.011	0.0646	0.057
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0039	0.0098	0.0017
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0161	0.1036	0.0963
Brugia malayi	Isocitrate dehydrogenase	0.1323	1	1
Loa Loa (eye worm)	doublecortin family protein	0.0039	0.0098	0.0098
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0257	0.0178
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0047	0.0156	0.0075
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0037	0.0081	0.0081
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0161	0.1036	0.0963
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.011	0.0646	0.057
Echinococcus granulosus	transcription factor Dp 1	0.0038	0.0091	0.001
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0161	0.1036	0.0963

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2 uM	In vitro cytotoxic activity against human colon adenocarcinoma (HT-29).	ChEMBL.	12825949
IC50 (functional)	= 2 uM	In vitro cytotoxic activity against human colon adenocarcinoma (HT-29).	ChEMBL.	12825949
K app (ADMET)	= 6.3 M-1	Apparent equilibrium constant for DNA binding (G-C)	ChEMBL.	12825949
K app (ADMET)	= 12 M-1	Apparent equilibrium constant for DNA binding (A-T)	ChEMBL.	12825949
K app (ADMET)	= 13 M-1	Apparent equilibrium constant for DNA binding (C-T)	ChEMBL.	12825949

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	12825949

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: CHEMBL320919

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 173342