TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 841.005 | Formula: C44H53FN8O6S
H donors: 4 H acceptors: 6 LogP: 7.5 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1c1ncc([nH]1)c1ccc(cc1F)c1ccc(cc1)c1sc2c(c1)[nH]c(n2)[C@@H]1C[C@@H](CN1C(=O)[C@H](C(C)C)NC(=O)OC)C)C)C(C)C
InChi: 1S/C44H53FN8O6S/c1-22(2)36(49-43(56)58-7)41(54)52-20-24(5)15-33(52)38-46-19-32(48-38)29-14-13-28(17-30(29)45)26-9-11-27(12-10-26)35-18-31-40(60-35)51-39(47-31)34-16-25(6)21-53(34)42(55)37(23(3)4)50-44(57)59-8/h9-14,17-19,22-25,33-34,36-37H,15-16,20-21H2,1-8H3,(H,46,48)(H,47,51)(H,49,56)(H,50,57)/t24-,25-,33-,34-,36-,37-/m0/s1
InChiKey: JWIUDVOSMTVNDJ-BMHNTDRVSA-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	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0058	0.0271	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1224	0.3057
Onchocerca volvulus		0.0058	0.0271	0.217
Echinococcus granulosus	mitogen activated protein kinase 3	0.0413	0.4004	0.4729
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0228	0.2059	0.2054
Entamoeba histolytica	hypothetical protein	0.0044	0.0121	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0287	0.2677	0.2672
Echinococcus multilocularis	polycomb protein SCMH1	0.0058	0.0271	0.0264
Loa Loa (eye worm)	MBCTL1	0.0066	0.0355	0.0886
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0413	0.4004	0.5
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0271	0.0676
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0058	0.0271	0.0264
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0044	0.0121	0.0115
Onchocerca volvulus		0.0058	0.0277	0.2226
Echinococcus multilocularis	mitogen activated protein kinase	0.0413	0.4004	0.4001
Giardia lamblia	Kinase, CMGC MAPK	0.0413	0.4004	0.5
Brugia malayi	mbt repeat family protein	0.0058	0.0271	0.0661
Entamoeba histolytica	hypothetical protein	0.0044	0.0121	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0044	0.0121	0.0136
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0277	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1224	0.3057
Entamoeba histolytica	hypothetical protein	0.0044	0.0121	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0413	0.4004	0.5
Brugia malayi	hypothetical protein	0.0149	0.1224	0.3047
Entamoeba histolytica	hypothetical protein	0.0044	0.0121	0.5
Schistosoma mansoni	hypothetical protein	0.0044	0.0121	0.0136
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0413	0.4004	0.5
Schistosoma mansoni	sex comb on midleg homolog	0.0058	0.0271	0.0313
Trichomonas vaginalis	CMGC family protein kinase	0.0413	0.4004	0.5
Brugia malayi	mbt repeat family protein	0.0058	0.0271	0.0661
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0413	0.4004	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0413	0.4004	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0413	0.4004	0.5
Echinococcus granulosus	polycomb protein SCMH1	0.0058	0.0271	0.0313
Onchocerca volvulus	Huntingtin homolog	0.0149	0.1224	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0006	0.0016
Echinococcus granulosus	mitogen activated protein kinase	0.0413	0.4004	0.4729
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0066	0.0355	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0006	0.0016
Schistosoma mansoni	serine/threonine protein kinase	0.0413	0.4004	0.4729
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0066	0.0355	0.0872
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0413	0.4004	0.5
Loa Loa (eye worm)	mbt repeat family protein	0.0058	0.0271	0.0676
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0228	0.2059	0.2428
Brugia malayi	hypothetical protein	0.0287	0.2677	0.668
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0006	0.0016
Echinococcus granulosus	SAM and MBT domain containing protein	0.0058	0.0271	0.0313
Echinococcus granulosus	microtubule associated protein 2	0.0837	0.846	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0044	0.0121	0.0136
Echinococcus granulosus	survival motor neuron protein 1	0.0287	0.2677	0.3159
Brugia malayi	MAP kinase sur-1	0.0413	0.4004	1
Schistosoma mansoni	sex comb on midleg homolog	0.0058	0.0271	0.0313
Schistosoma mansoni	hypothetical protein	0.0058	0.0277	0.0321
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0413	0.4004	0.5
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0413	0.4004	0.4001
Schistosoma mansoni	hypothetical protein	0.0352	0.3359	0.3966
Loa Loa (eye worm)	hypothetical protein	0.0287	0.2677	0.6685
Onchocerca volvulus	Huntingtin homolog	0.0149	0.1224	1
Trichomonas vaginalis	CMGC family protein kinase	0.0413	0.4004	0.5
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0066	0.0355	0.0412
Brugia malayi	hypothetical protein	0.0044	0.0121	0.0287
Trichomonas vaginalis	CMGC family protein kinase	0.0413	0.4004	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0413	0.4004	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0355	0.0886
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0066	0.0355	0.0349
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0413	0.4004	0.5
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0058	0.0271	0.217
Echinococcus granulosus	histone acetyltransferase MYST2	0.0066	0.0355	0.0412
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0066	0.0355	0.0349
Schistosoma mansoni	microtubule-associated protein tau	0.0837	0.846	1
Trypanosoma brucei	protein kinase, putative	0.0413	0.4004	0.5
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0277	0.0321
Echinococcus multilocularis	microtubule associated protein 2	0.0837	0.846	0.8459

Activities

No activities found for this compound.

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

ChEMBL: CHEMBL3120451

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1833747