TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 586.691 | Formula: C32H43FN2O7
H donors: 3 H acceptors: 6 LogP: 4.16 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CC([C@@H](C(=O)C1C[C@@H](C[C@H]1C(=O)CC1(CC1)C(=O)O)Oc1ccc(cc1)F)NC(=O)[C@H](C1CCCCC1)NC(=O)C)C
InChi: 1S/C32H43FN2O7/c1-18(2)27(35-30(39)28(34-19(3)36)20-7-5-4-6-8-20)29(38)25-16-23(42-22-11-9-21(33)10-12-22)15-24(25)26(37)17-32(13-14-32)31(40)41/h9-12,18,20,23-25,27-28H,4-8,13-17H2,1-3H3,(H,34,36)(H,35,39)(H,40,41)/t23-,24-,25?,27+,28+/m1/s1
InChiKey: SCVXZJSJTXNYNU-ARDDIDKFSA-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)	transcription factor SMAD2	0.012	0.2486	0.2486
Mycobacterium ulcerans	FAD-dependent oxidoreductase	0.01	0.1831	0.4828
Mycobacterium ulcerans	hypothetical protein	0.01	0.1831	0.4828
Mycobacterium ulcerans	membrane-associated oxidoreductase	0.01	0.1831	0.4828
Toxoplasma gondii	hypothetical protein	0.0049	0.0159	0.0868
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0061	0.0061
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Mycobacterium ulcerans	hypothetical protein	0.016	0.3793	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0062	0.0602	0.0602
Toxoplasma gondii	FAD binding domain-containing protein	0.01	0.1831	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Mycobacterium ulcerans	FAD-linked oxidoreductase	0.01	0.1831	0.4828
Echinococcus multilocularis	high affinity choline transporter 1	0.0349	1	1
Wolbachia endosymbiont of Brugia malayi	2-polyprenyl-6-methoxyphenol 4-hydroxylase	0.01	0.1831	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.01	0.1831	0.4828
Echinococcus multilocularis	ubiquinone biosynthesis monooxygenase COQ6	0.01	0.1831	0.1831
Leishmania major	hypothetical protein, conserved	0.01	0.1831	0.2155
Brugia malayi	MH2 domain containing protein	0.012	0.2486	0.2486
Schistosoma mansoni	monoxygenase	0.01	0.1831	0.1831
Treponema pallidum	fructose-bisphosphate aldolase	0.0294	0.8178	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0144	0.3261	0.3837
Plasmodium vivax	hypothetical protein, conserved	0.01	0.1831	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.2486	0.2486
Giardia lamblia	Fructose-bisphosphate aldolase	0.0294	0.8178	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.016	0.3793	1
Brugia malayi	SWIRM domain containing protein	0.0235	0.6268	0.6268
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0061	0.0061
Mycobacterium ulcerans	hypothetical protein	0.01	0.1831	0.4828
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0143	0.3256	0.8584
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0061	0.0061
Trypanosoma cruzi	Monooxygenase, putative	0.01	0.1831	0.2155
Echinococcus granulosus	high affinity choline transporter 1	0.0349	1	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0143	0.3256	0.8584
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Loa Loa (eye worm)	hypothetical protein	0.0217	0.5666	0.5666
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0144	0.3261	0.2145
Mycobacterium tuberculosis	Possible oxidoreductase	0.01	0.1831	0.4828
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0217	0.5666	0.5666
Mycobacterium tuberculosis	Probable oxidoreductase	0.01	0.1831	0.4828
Loa Loa (eye worm)	hypothetical protein	0.0217	0.5666	0.5666
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.0259	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0602	0.0602
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0061	0.0061
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0196	0.0196
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0143	0.3256	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Mycobacterium ulcerans	oxidoreductase	0.01	0.1831	0.4828
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0217	0.5666	0.5666
Mycobacterium leprae	possibleputative FAD-linked oxidoreductase	0.01	0.1831	0.5624
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0304	0.8499	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0196	0.0196
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0061	0.0061
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0217	0.5666	0.5666
Toxoplasma gondii	FAD binding domain-containing protein	0.01	0.1831	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.01	0.1831	0.4828
Leishmania major	mitochondrial DNA polymerase beta	0.0304	0.8499	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0304	0.8499	1
Schistosoma mansoni	hypothetical protein	0.01	0.1831	0.1831
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0061	0.0061
Trypanosoma cruzi	hypothetical protein, conserved	0.01	0.1831	0.2155
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0196	0.0196
Leishmania major	hypothetical protein, conserved	0.01	0.1831	0.2155
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0304	0.8499	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.8178	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.1831	0.1831
Plasmodium falciparum	FAD-dependent monooxygenase, putative	0.01	0.1831	1
Mycobacterium ulcerans	oxidoreductase	0.01	0.1831	0.4828
Chlamydia trachomatis	monooxygenase	0.01	0.1831	1
Mycobacterium tuberculosis	Possible oxidoreductase	0.01	0.1831	0.4828
Plasmodium vivax	FAD-dependent monooxygenase, putative	0.01	0.1831	1
Mycobacterium ulcerans	oxidoreductase GMC-type	0.01	0.1831	0.4828
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0061	0.0061
Schistosoma mansoni	high-affinity choline transporter	0.0349	1	1
Echinococcus multilocularis	protein MICAL 3	0.01	0.1831	0.1831
Loa Loa (eye worm)	hypothetical protein	0.0235	0.6268	0.6268
Loa Loa (eye worm)	hypothetical protein	0.0349	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0196	0.0196
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0061	0.0061
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0061	0.0061
Mycobacterium ulcerans	hypothetical protein	0.01	0.1831	0.4828
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0144	0.3261	0.3837
Onchocerca volvulus		0.0235	0.6268	0.5
Echinococcus granulosus	ubiquinone biosynthesis monooxygenase COQ6	0.01	0.1831	0.1831
Echinococcus granulosus	protein MICAL 3	0.01	0.1831	0.1831

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4	Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)	ChEMBL.	15801859
Log 1/IC50 (binding)	= 4	Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)	ChEMBL.	15801859

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 334438