TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 689.846 | Formula: C33H55N9O7
H donors: 9 H acceptors: 7 LogP: -1.62 Rotable bonds: 27
Rule of 5 violations (Lipinski): 3
SMILES: CCN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCCN=C(N)N)CC(C)C)CC(C)C)Cc1ccccc1
InChi: 1S/C33H55N9O7/c1-6-37-23(17-21-11-8-7-9-12-21)29(45)40-25(16-20(4)5)31(47)41-24(15-19(2)3)30(46)39-22(13-10-14-38-33(35)36)28(44)42-26(32(48)49)18-27(34)43/h7-9,11-12,19-20,22-26,37H,6,10,13-18H2,1-5H3,(H2,34,43)(H,39,46)(H,40,45)(H,41,47)(H,42,44)(H,48,49)(H4,35,36,38)/t22-,23-,24-,25-,26-/m0/s1
InChiKey: LKMYZRXEBLGGQT-LROMGURASA-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
Loa Loa (eye worm)	hypothetical protein	0.02	0.5239	1
Trypanosoma brucei	Sterol methyltransferase, putative	0.0186	0.4796	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.02	0.5239	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0377	0.0719
Schistosoma mansoni	hypothetical protein	0.0083	0.1704	0.138
Schistosoma mansoni	hypothetical protein	0.0359	1	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1798	0.3432
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0086	0.1798	0.3432
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0377	0.0719
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0377	0.5
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0377	0.5
Leishmania major	sterol 24-c-methyltransferase, putative	0.0186	0.4796	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0107	0.2422	0.2126
Onchocerca volvulus	Bile acid receptor homolog	0.0172	0.439	1
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0186	0.4796	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0086	0.1798	0.1477
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.2422	0.2126
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0186	0.4796	1
Echinococcus granulosus	Niemann Pick C1 protein	0.02	0.5239	0.5052
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0377	0.0785
Brugia malayi	S-adenosyl-methionine cycloartenol-C24-methyltransferase	0.0091	0.1933	0.369
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0107	0.2422	0.2126
Echinococcus multilocularis	Niemann Pick C1 protein	0.02	0.5239	0.5052
Echinococcus multilocularis	protein dispatched 1	0.0098	0.2163	0.1857
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0377	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0377	0.5
Echinococcus granulosus	Protein patched homolog 1	0.0086	0.1798	0.1477
Schistosoma mansoni	hypothetical protein	0.0359	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.2422	0.2126
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0107	0.2422	0.2126
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.02	0.5239	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1933	0.369
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0377	0.0785
Schistosoma mansoni	patched 1	0.0086	0.1798	0.1477
Echinococcus granulosus	expressed conserved protein	0.0188	0.4873	0.4672
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0186	0.4796	1
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0377	1
Echinococcus multilocularis	protein patched	0.0086	0.1798	0.1477
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0186	0.4796	1
Brugia malayi	beta-lactamase family protein	0.0039	0.0377	0.0719
Echinococcus multilocularis	Niemann Pick C1 protein	0.0287	0.7825	0.774
Echinococcus multilocularis	sterol regulatory element binding protein	0.0086	0.1798	0.1477
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0377	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0172	0.439	0.8381
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0107	0.2422	0.2126
Leishmania major	hypothetical protein, conserved	0.0039	0.0377	0.0785
Brugia malayi	beta-lactamase	0.0039	0.0377	0.0719
Brugia malayi	beta-lactamase family protein	0.0039	0.0377	0.0719
Toxoplasma gondii	ABC1 family protein	0.0039	0.0377	1
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0186	0.4796	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0377	0.0719
Mycobacterium ulcerans	lipase LipD	0.0039	0.0377	0.5
Schistosoma mansoni	hypothetical protein	0.0083	0.1704	0.138
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0377	0.0719
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.2422	0.2126
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0097	0.2124	0.4428
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.238	0.4543
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0377	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0377	0.0719
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0377	0.0719
Echinococcus multilocularis	expressed conserved protein	0.0188	0.4873	0.4672
Schistosoma mansoni	hypothetical protein	0.0083	0.1704	0.138
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.1798	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0377	0.0785
Echinococcus multilocularis	geminin	0.0359	1	1
Brugia malayi	ecdysteroid receptor	0.0172	0.439	0.8381
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0377	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0204	0.5332	0.5149
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0107	0.2422	0.4623
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0377	0.0719
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0248	0.6657	1
Schistosoma mansoni	hypothetical protein	0.0083	0.1704	0.138
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0377	0.0719
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0107	0.2422	0.4623
Echinococcus granulosus	Niemann Pick C1 protein	0.0287	0.7825	0.774
Brugia malayi	CHE-14 protein	0.0086	0.1798	0.3432
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0	0.5
Leishmania major	sterol 24-c-methyltransferase, putative	0.0186	0.4796	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 1000 uM	Agonist activity in human platelet aggregation	ChEMBL.	No reference
ED50 (functional)	> 1000 uM	Agonist activity in human platelet aggregation	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No literature references available for this target.

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Detailed information for compound 131866