TDR Targets

Basic information

Technical information

TDR Targets ID: 1210476
Name: N'-(2-diethylaminoethyl)-N-[(2S)-4-methyl-1-[ [(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan- 2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopent an-2-yl]benzene-1,4-dicarboxamide hydrochlori de
MW: 624.255 | Formula: C32H54ClN5O5
H donors: 4 H acceptors: 5 LogP: 5.44 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NCCN(CC)CC)CC(C)C)CC(C)C)CC(C)C.Cl
InChi: 1S/C32H53N5O5.ClH/c1-9-37(10-2)16-15-33-29(39)24-11-13-25(14-12-24)30(40)35-28(19-23(7)8)32(42)36-27(18-22(5)6)31(41)34-26(20-38)17-21(3)4;/h11-14,20-23,26-28H,9-10,15-19H2,1-8H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42);1H/t26-,27-,28-;/m0./s1
InChiKey: IIEFIRLKFBZVNO-JAQKLANPSA-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

N'-(2-diethylaminoethyl)-N-[(1S)-1-[[(1S)-1-[[(1S)-1-formyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]terephthalamide hydrochloride
N'-(2-diethylaminoethyl)-N-[(1S)-1-[[[(1S)-1-[[[(1S)-1-formyl-3-methylbutyl]amino]-oxomethyl]-3-methylbutyl]amino]-oxomethyl]-3-methylbutyl]terephthalamide hydrochloride
N'-(2-diethylaminoethyl)-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-pentan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-1-oxo-pentan-2-yl]benzene-1,4-dicarboxamide hydrochloride

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 tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0161	0.4807	0.5
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0063	0.1376	0.1207
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0192	0.0207
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0161	0.4807	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1376	1
Leishmania major	dihydroorotate dehydrogenase	0.0161	0.4807	1
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0192	0.0207
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0161	0.4807	0.5
Schistosoma mansoni	hypothetical protein	0.031	1	1
Echinococcus granulosus	geminin	0.0171	0.5135	0.504
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0161	0.4807	1
Plasmodium falciparum	importin beta, putative	0.0029	0.0192	0.0207
Entamoeba histolytica	hypothetical protein	0.0036	0.0443	0.3218
Schistosoma mansoni	hypothetical protein	0.0171	0.5135	0.504
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0192	0.0207
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0063	0.1376	0.2862
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0094	0.0196
Brugia malayi	RNA, U transporter 1	0.0083	0.2061	0.4173
Schistosoma mansoni	hypothetical protein	0.0036	0.0443	0.0256
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0063	0.1376	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0094	0.0196
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0161	0.4807	1
Echinococcus multilocularis	geminin	0.0171	0.5135	0.504
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1376	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0443	0.3218
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0161	0.4807	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1376	1
Brugia malayi	hypothetical protein	0.0036	0.0443	0.0739
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.031	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0094	0.0196
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0161	0.4807	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0443	0.0256
Echinococcus multilocularis	snurportin 1	0.031	1	1
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0161	0.4807	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0443	0.3218
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0192	0.0098
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0161	0.4807	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0443	0.0256
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0161	0.4807	1
Brugia malayi	Zinc finger, C2H2 type family protein	0.0063	0.1376	0.2719
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0161	0.4807	1
Brugia malayi	Importin beta-1 subunit	0.0029	0.0192	0.0207
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0063	0.1376	0.1207
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0192	0.0207
Schistosoma mansoni	hypothetical protein	0.0171	0.5135	0.504
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1376	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0161	0.4807	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0063	0.1376	0.1207
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0443	0.0256
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0161	0.4807	0.4705
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1376	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0443	0.3218
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0063	0.1376	0.1207
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0063	0.1376	1
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0161	0.4807	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Drug uptake (ADMET)	= 5.95 % ID/g	Biodistribution in liver of C57Bl/6 mouse bearing B16 cells at 0.07 uM, iv	ChEMBL.	18237109
Drug uptake (ADMET)	= 9.5 % ID/g	Biodistribution in tumor of C57Bl/6 mouse bearing B16 cells at 0.07 uM, iv after 15 mins	ChEMBL.	18237109
IC50 (functional)	= 1.3 uM	Growth inhibition of mouse B16 cells after 48 hrs	ChEMBL.	18237109

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	18237109

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: CHEMBL537024

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1210476