TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.426 | Formula: C18H26FN5O9
H donors: 6 H acceptors: 7 LogP: -3.65 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: Nc1ccn(c(=O)n1)[C@@H]1O[C@@H](C[C@@H]1F)CO.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CCC(=O)NC1=O
InChi: 1S/C9H12FN3O3.C9H14N2O6/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15);4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t5-,6-,8+;4-,6-,7-,8-/m01/s1
InChiKey: LQLSTWTWPWYQJR-KXQMYICTSA-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
Echinococcus granulosus	para nitrobenzyl esterase	0.0076	0.0067	0.0067
Echinococcus granulosus	acetylcholinesterase	0.0447	0.681	0.681
Echinococcus granulosus	neuroligin	0.0076	0.0067	0.0067
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0314	0.44	0.4362
Onchocerca volvulus	Peroxidasin homolog	0.0078	0.0105	0.009
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Schistosoma mansoni	hypothetical protein	0.0162	0.1646	0.159
Loa Loa (eye worm)	hypothetical protein	0.0217	0.2631	0.2581
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0184	0.2042	0.1988
Loa Loa (eye worm)	hypothetical protein	0.046	0.705	0.703
Onchocerca volvulus	Dual oxidase homolog	0.0078	0.0105	0.009
Echinococcus granulosus	acetylcholinesterase	0.0447	0.681	0.681
Loa Loa (eye worm)	blistered cuticle protein 3	0.0078	0.0105	0.0038
Loa Loa (eye worm)	carboxylesterase	0.0447	0.681	0.6789
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0424	0.6395	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0577	0.9181	0.9181
Loa Loa (eye worm)	hypothetical protein	0.0471	0.7246	0.7228
Loa Loa (eye worm)	hypothetical protein	0.0447	0.681	0.6789
Loa Loa (eye worm)	hypothetical protein	0.0623	1	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0623	1	1
Toxoplasma gondii	peptidase family M13 protein	0.0623	1	1
Schistosoma mansoni	endothelin-converting enzyme-related	0.0152	0.1449	0.1392
Brugia malayi	peptidase family M13 containing protein	0.0152	0.1449	0.1392
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.0152	0.1449	0.1392
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0184	0.2042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Loa Loa (eye worm)	zinc metallopeptidase 4	0.0152	0.1449	0.1392
Brugia malayi	Animal haem peroxidase family protein	0.0078	0.0105	0.0038
Schistosoma mansoni	hypothetical protein	0.0162	0.1646	0.159
Brugia malayi	Carboxylesterase family protein	0.0447	0.681	0.6789
Loa Loa (eye worm)	hypothetical protein	0.0471	0.7246	0.7228
Echinococcus granulosus	tm gpcr rhodopsin	0.0577	0.9181	0.9181
Loa Loa (eye worm)	animal heme peroxidase	0.0078	0.0105	0.0038
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0424	0.6395	0.637
Onchocerca volvulus		0.0078	0.0105	0.009
Echinococcus granulosus	BC026374 protein S09 family	0.0076	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.046	0.705	0.703
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0184	0.2042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0308	0.4296	0.4258
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0152	0.1449	0.1392
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0314	0.44	0.4362
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Echinococcus granulosus	endothelin converting enzyme 1	0.0623	1	1
Onchocerca volvulus		0.0078	0.0105	0.009
Mycobacterium leprae	probable zinc metalloprotease	0.0623	1	1
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0184	0.2042	0.1988
Loa Loa (eye worm)	hypothetical protein	0.0471	0.7246	0.7228
Loa Loa (eye worm)	hypothetical protein	0.0623	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0447	0.681	0.681
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0623	1	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0152	0.1449	0.1392
Loa Loa (eye worm)	peptidase family M13 containing protein	0.046	0.705	0.703
Loa Loa (eye worm)	animal heme peroxidase	0.0078	0.0105	0.0038
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0184	0.2042	0.5
Loa Loa (eye worm)	hypothetical protein	0.046	0.705	0.703
Loa Loa (eye worm)	hypothetical protein	0.046	0.705	0.703
Echinococcus multilocularis	acetylcholinesterase	0.0447	0.681	0.681
Onchocerca volvulus	Peroxidasin homolog	0.0078	0.0105	0.009
Loa Loa (eye worm)	animal heme peroxidase	0.0078	0.0105	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0471	0.7246	0.7228
Loa Loa (eye worm)	hypothetical protein	0.0471	0.7246	0.7228
Brugia malayi	Peroxidasin	0.0078	0.0105	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Schistosoma mansoni	hypothetical protein	0.0162	0.1646	0.159
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Brugia malayi	Animal haem peroxidase family protein	0.0078	0.0105	0.0038
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0314	0.44	0.4362
Onchocerca volvulus		0.0078	0.0105	0.009
Schistosoma mansoni	hypothetical protein	0.0162	0.1646	0.159
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Schistosoma mansoni	peroxidasin	0.0078	0.0105	0.0038
Loa Loa (eye worm)	peptidase family M13 containing protein	0.046	0.705	0.703
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Treponema pallidum	ATP-binding protein (ylxH-1)	0.0428	0.6476	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0078	0.0105	0.0038
Echinococcus multilocularis	carboxylesterase 5A	0.0447	0.681	0.681
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0076	0.0067	0.0067
Echinococcus multilocularis	para nitrobenzyl esterase	0.0076	0.0067	0.0067
Trichomonas vaginalis	hypothetical protein	0.0184	0.2042	1
Brugia malayi	Carboxylesterase family protein	0.0447	0.681	0.6789
Loa Loa (eye worm)	hypothetical protein	0.0471	0.7246	0.7228
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0184	0.2042	0.5
Brugia malayi	hypothetical protein	0.0078	0.0105	0.0038
Onchocerca volvulus	Peroxidase homolog	0.0078	0.0105	0.009
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0076	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0623	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0076	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0447	0.681	0.6789
Brugia malayi	Blistered cuticle protein 3	0.0078	0.0105	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Echinococcus multilocularis	neuroligin	0.0076	0.0067	0.0067
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0314	0.44	0.4362
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0424	0.6395	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0447	0.681	0.6789
Mycobacterium ulcerans	zinc metalloprotease	0.0623	1	1
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0314	0.44	0.4362
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0623	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Loa Loa (eye worm)	acetylcholinesterase 1	0.0447	0.681	0.6789
Schistosoma mansoni	hypothetical protein	0.0162	0.1646	0.159
Leishmania major	C-8 sterol isomerase-like protein	0.0424	0.6395	0.5
Schistosoma mansoni	peroxidasin	0.0078	0.0105	0.0038
Brugia malayi	Animal haem peroxidase family protein	0.0078	0.0105	0.0038
Onchocerca volvulus	Peroxidase homolog	0.0078	0.0105	0.009
Loa Loa (eye worm)	hypothetical protein	0.0424	0.6395	0.637
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0152	0.1449	0.1392
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0162	0.1646	0.159
Onchocerca volvulus	Chorion peroxidase homolog	0.0078	0.0105	0.009
Echinococcus multilocularis	peroxidasin	0.0078	0.0105	0.0105
Brugia malayi	Animal haem peroxidase family protein	0.0078	0.0105	0.0038
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0152	0.1449	0.1392
Schistosoma mansoni	hypothetical protein	0.0162	0.1646	0.159
Schistosoma mansoni	neprilysin	0.0162	0.1646	0.159
Onchocerca volvulus		0.0308	0.4296	1
Brugia malayi	Animal haem peroxidase family protein	0.0078	0.0105	0.0038
Echinococcus multilocularis	acetylcholinesterase	0.0447	0.681	0.681
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0105	0.0038
Echinococcus multilocularis	endothelin converting enzyme 1	0.0623	1	1
Echinococcus granulosus	peroxidasin	0.0078	0.0105	0.0105

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.71 uM	AntiHIV-1 activity measured in MT-4 cells at 5 to 6 different concentrations, using the reverse transcriptase (RT) assay	ChEMBL.	1695683
EC50 (functional)	= 0.73 uM	AntiHIV-1 activity measured in MT-4 cells at 5 to 6 different concentrations, using the P24 antigen enzyme-linked immunosorbent assay (ELISA).	ChEMBL.	1695683

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	1695683

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: CHEMBL3350402

Bibliographic References

No literature references available for this target.

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Detailed information for compound 974972