TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 515.491 | Formula: C24H26FN5O7
H donors: 6 H acceptors: 7 LogP: -0.02 Rotable bonds: 16
Rule of 5 violations (Lipinski): 3
SMILES: O=C(N[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)F)CC(=O)O)CCNC(=O)c1ccc(cc1)C(=N)N
InChi: 1S/C24H26FN5O7/c25-16-7-1-13(2-8-16)11-18(24(36)37)30-23(35)17(12-20(32)33)29-19(31)9-10-28-22(34)15-5-3-14(4-6-15)21(26)27/h1-8,17-18H,9-12H2,(H3,26,27)(H,28,34)(H,29,31)(H,30,35)(H,32,33)(H,36,37)/t17-,18+/m0/s1
InChiKey: OGDIARBIBNEOHH-ZWKOTPCHSA-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
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2303	1
Brugia malayi	Carboxylesterase family protein	0.0024	0.0569	0.0569
Loa Loa (eye worm)	carboxylesterase	0.0024	0.0569	0.0569
Schistosoma mansoni	gliotactin	0.0024	0.0569	0.1111
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0569	0.0569
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0068	0.2303	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.4872	0.4872
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.0569	0.1111
Loa Loa (eye worm)	acetylcholinesterase 1	0.014	0.5117	0.5117
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.2303	0.4501
Loa Loa (eye worm)	hypothetical protein	0.0167	0.6186	0.6186
Echinococcus multilocularis	carboxylesterase 5A	0.014	0.5117	0.5117
Schistosoma mansoni	survival motor neuron protein	0.0054	0.1756	0.3432
Schistosoma mansoni	BC026374 protein (S09 family)	0.0024	0.0569	0.1111
Brugia malayi	Muscleblind-like protein	0.0167	0.6186	0.6186
Loa Loa (eye worm)	hypothetical protein	0.0265	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0569	0.0569
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.0569	0.1111
Schistosoma mansoni	hypothetical protein	0.0054	0.1756	0.3432
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0024	0.0569	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0569	0.0569
Echinococcus granulosus	acetylcholinesterase	0.014	0.5117	0.5117
Loa Loa (eye worm)	hypothetical protein	0.014	0.5117	0.5117
Brugia malayi	Carboxylesterase family protein	0.014	0.5117	0.5117
Brugia malayi	Carboxylesterase family protein	0.0024	0.0569	0.0569
Echinococcus multilocularis	muscleblind protein	0.0167	0.6186	0.6186
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0024	0.0569	0.0569
Echinococcus granulosus	neuroligin	0.0024	0.0569	0.0569
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0024	0.0569	0.1111
Trichomonas vaginalis	spcc417.12 protein, putative	0.0024	0.0569	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0265	1	1
Echinococcus granulosus	carboxylesterase 5A	0.014	0.5117	0.5117
Loa Loa (eye worm)	hypothetical protein	0.0167	0.6186	0.6186
Brugia malayi	Carboxylesterase family protein	0.014	0.5117	0.5117
Loa Loa (eye worm)	hypothetical protein	0.014	0.5117	0.5117
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2303	1
Brugia malayi	MH2 domain containing protein	0.0134	0.4872	0.4872
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.4872	0.4872
Echinococcus granulosus	para nitrobenzyl esterase	0.0024	0.0569	0.0569
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.2303	0.5
Echinococcus multilocularis	acetylcholinesterase	0.014	0.5117	0.5117
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.014	0.5117	1
Schistosoma mansoni	acetylcholinesterase	0.0024	0.0569	0.1111
Brugia malayi	Carboxylesterase family protein	0.0024	0.0569	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0569	0.0569
Loa Loa (eye worm)	carboxylesterase	0.014	0.5117	0.5117
Onchocerca volvulus		0.0054	0.1756	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2303	1
Echinococcus multilocularis	acetylcholinesterase	0.014	0.5117	0.5117
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0569	0.0569
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.0569	0.1111
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.1756	0.1756
Echinococcus granulosus	survival motor neuron protein 1	0.0265	1	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.2303	0.5
Brugia malayi	hypothetical protein	0.0024	0.0569	0.0569
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0024	0.0569	0.0569
Echinococcus multilocularis	muscleblind protein 1	0.0167	0.6186	0.6186
Brugia malayi	Carboxylesterase family protein	0.0024	0.0569	0.0569
Echinococcus granulosus	acetylcholinesterase	0.014	0.5117	0.5117
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.2303	0.4501
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.2303	0.2303
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0569	0.0569
Echinococcus granulosus	BC026374 protein S09 family	0.0024	0.0569	0.0569
Echinococcus multilocularis	para nitrobenzyl esterase	0.0024	0.0569	0.0569
Loa Loa (eye worm)	carboxylesterase	0.0024	0.0569	0.0569
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0024	0.0569	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0569	0.0569
Echinococcus multilocularis	neuroligin	0.0024	0.0569	0.0569
Echinococcus granulosus	muscleblind protein	0.0167	0.6186	0.6186
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.2303	0.2303

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.047 uM	In vitro for its inhibitory activity against platelet aggregation induced by ADP	ChEMBL.	No reference
IC50 (functional)	= 0.047 uM	In vitro for its inhibitory activity against platelet aggregation induced by ADP	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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 86409