TDR Targets

Basic information

Technical information

TDR Targets ID: 425509
Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-ami no-3-methyl-1-oxobutan-2-yl]-methylamino]-3-m ethyl-1-oxobutan-2-yl]-methylamino]-3-methyl- 1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxob utan-2-yl]-N,2-dimethyloct-7-ynamide
MW: 605.852 | Formula: C33H59N5O5
H donors: 1 H acceptors: 5 LogP: 5.24 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: C#CCCCC[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N)C(C)C)C)C(C)C)C)C(C)C)C)C(C)C)C)C
InChi: 1S/C33H59N5O5/c1-15-16-17-18-19-24(10)30(40)36(12)26(21(4)5)32(42)38(14)28(23(8)9)33(43)37(13)27(22(6)7)31(41)35(11)25(20(2)3)29(34)39/h1,20-28H,16-19H2,2-14H3,(H2,34,39)/t24-,25-,26-,27-,28-/m0/s1
InChiKey: DMKFTARWVIEXGT-XLIKFSOKSA-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

(2S)-N-[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]-methyl-carbamoyl]-2-methyl-propyl]-methyl-carbamoyl]-2-methyl-propyl]-methyl-carbamoyl]-2-methyl-propyl]-N,2-dimethyl-oct-7-ynamide
(2S)-N-[(1S)-1-[[[(1S)-1-[[[(1S)-1-[[[(1S)-1-carbamoyl-2-methylpropyl]-methylamino]-oxomethyl]-2-methylpropyl]-methylamino]-oxomethyl]-2-methylpropyl]-methylamino]-oxomethyl]-2-methylpropyl]-N,2-dimethyl-7-octynamide
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-methyl-1-oxo-butan-2-yl]-methyl-amino]-3-methyl-1-oxo-butan-2-yl]-methyl-amino]-3-methyl-1-oxo-butan-2-yl]-methyl-amino]-3-methyl-1-oxo-butan-2-yl]-N,2-dimethyl-oct-7-ynamide
dragonamide B
(2S)-N-[(1S)-1-[[[(1S)-1-[[[(1S)-1-[[[(1S)-1-carbamoyl-2-methylpropyl]-methylamino]-oxomethyl]-2-methylpropyl]-methylamino]-oxomethyl]-2-methylpropyl]-methylamino]-oxomethyl]-2-methylpropyl]-N,2-dimethyloct-7-ynamide
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxo-butan-2-yl]-methyl-amino]-3-methyl-1-oxo-butan-2-yl]-methyl-amino]-3-methyl-1-oxo-butan-2-yl]-methyl-amino]-3-methyl-1-oxo-butan-2-yl]-N,2-dimethyl-oct-7-ynamide

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	cathepsin D (A01 family)	0.0141466	0.313286	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00199265	0.0103171	0.128566
Plasmodium falciparum	plasmepsin IV	0.004798	0.0802476	1
Trichomonas vaginalis	abcb9, putative	0.00199265	0.0103171	0.128566
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.041695	1	1
Brugia malayi	ABC transporter family protein	0.00199265	0.0103171	0.5
Trichomonas vaginalis	ABC transporter, putative	0.00199265	0.0103171	0.128566
Echinococcus multilocularis	multidrug resistance protein 1	0.00199265	0.0103171	0.128566
Entamoeba histolytica	P-glycoprotein-2	0.00199265	0.0103171	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.004798	0.0802476	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00199265	0.0103171	0.128566
Loa Loa (eye worm)	hypothetical protein	0.004798	0.0802476	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00199265	0.0103171	0.128566
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.00199265	0.0103171	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00199265	0.0103171	0.128566
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00199265	0.0103171	0.128566
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.004798	0.0802476	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0141466	0.313286	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.004798	0.0802476	0.230817
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.004798	0.0802476	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.00199265	0.0103171	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00199265	0.0103171	0.128566
Entamoeba histolytica	P-glycoprotein-1	0.00199265	0.0103171	0.5
Trichomonas vaginalis	ABC transporter, putative	0.00199265	0.0103171	0.128566
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.00198691	0.010174	0.126782
Loa Loa (eye worm)	hypothetical protein	0.00199265	0.0103171	0.00204247
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.00199265	0.0103171	0.5
Plasmodium falciparum	plasmepsin VI	0.004798	0.0802476	1
Onchocerca volvulus		0.00199265	0.0103171	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00199265	0.0103171	0.128566
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00199265	0.0103171	0.128566
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.004798	0.0802476	1
Echinococcus granulosus	multidrug resistance protein 1	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.00199265	0.0103171	0.128566
Echinococcus granulosus	multidrug resistance protein 1	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	abcb9, putative	0.00199265	0.0103171	0.128566
Echinococcus multilocularis	ATP binding cassette sub family B	0.00198691	0.010174	0.126782
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00199265	0.0103171	0.128566
Toxoplasma gondii	aspartyl protease ASP1	0.004798	0.0802476	0.0706595
Trichomonas vaginalis	abcb9, putative	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	ABC transporter, putative	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	ABC transporter, putative	0.00199265	0.0103171	0.128566
Entamoeba histolytica	P-glycoprotein-5	0.00199265	0.0103171	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00199265	0.0103171	0.128566
Entamoeba histolytica	P-glyco protein 6, putative	0.00199265	0.0103171	0.5
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.00199265	0.0103171	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00199265	0.0103171	0.128566
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00199265	0.0103171	0.128566
Plasmodium falciparum	plasmepsin I	0.004798	0.0802476	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00199265	0.0103171	0.128566
Loa Loa (eye worm)	multidrug resistance protein 3	0.00199265	0.0103171	0.00204247
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	taga, putative	0.00199265	0.0103171	0.128566
Entamoeba histolytica	P-glycoprotein-2	0.00199265	0.0103171	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00199265	0.0103171	0.128566
Leishmania major	p-glycoprotein	0.00199265	0.0103171	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00199265	0.0103171	0.128566
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.004798	0.0802476	0.0706595
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00199265	0.0103171	0.128566
Entamoeba histolytica	P-glycoprotein-2, putative	0.00199265	0.0103171	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00199265	0.0103171	0.128566
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.00199265	0.0103171	0.00204247
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00199265	0.0103171	0.128566
Plasmodium vivax	aspartyl proteinase, putative	0.004798	0.0802476	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00199265	0.0103171	0.128566
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00199265	0.0103171	0.128566
Brugia malayi	multidrug resistance protein 3	0.00199265	0.0103171	0.5
Loa Loa (eye worm)	hypothetical protein	0.00199265	0.0103171	0.00204247
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.00199265	0.0103171	0.128566
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00199265	0.0103171	0.128566
Plasmodium vivax	plasmepsin IV, putative	0.004798	0.0802476	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00199265	0.0103171	0.128566
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00199265	0.0103171	0.128566
Plasmodium falciparum	plasmepsin II	0.004798	0.0802476	1
Echinococcus granulosus	multidrug resistance protein 1	0.00199265	0.0103171	0.128566
Echinococcus multilocularis	multidrug resistance protein 1	0.00199265	0.0103171	0.128566

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antileishmanial activity against Leishmania donovani at 10 ug/mL by DNA fluorescence assay	ChEMBL.	20441198
IC50 (functional)	> 10 uM	Antimalarial activity against chloroquine-resistant Plasmodium falciparum Indochina W2 infected human erythrocytes assessed as uptake of PicoGreen after 48 hrs	ChEMBL.	20030365
IC50 (functional)	> 10 uM	Antileishmanial activity against Leishmania donovani LD-1S/MHOM/SD/00-1S amastigotes after 72 hrs by PicoGreen fluorescence assay	ChEMBL.	20030365
IC50 (functional)	> 10 uM	Antiparasitic activity against Trypanosoma cruzi Tulahuen C4 infected african green monkey Vero cells expressing beta-galctosidase after 5 days	ChEMBL.	20030365

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Trypanosoma cruzi	ChEMBL23	20030365
Leishmania donovani	ChEMBL23	20030365
Plasmodium falciparum	ChEMBL23	20030365

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: CHEMBL228840
PubChem: 16737470

Bibliographic References

No literature references available for this target.

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Detailed information for compound 425509