TDR Targets

Basic information

Technical information

TDR Targets ID: 453086
Name: (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6 -carbonyl]amino]-3-(1H-indol-3-yl)propanoic a cid
MW: 548.539 | Formula: C32H22F2N4O3
H donors: 3 H acceptors: 5 LogP: 5.72 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccc2c(c1)nc(c(n2)c1ccc(cc1)F)c1ccc(cc1)F
InChi: 1S/C32H22F2N4O3/c33-22-10-5-18(6-11-22)29-30(19-7-12-23(34)13-8-19)37-27-15-20(9-14-26(27)36-29)31(39)38-28(32(40)41)16-21-17-35-25-4-2-1-3-24(21)25/h1-15,17,28,35H,16H2,(H,38,39)(H,40,41)/t28-/m0/s1
InChiKey: RDJIRKHOSXHZQQ-NDEPHWFRSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2S)-2-[[[2,3-bis(4-fluorophenyl)-6-quinoxalinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propionic acid
AIDS236337
L-Tryptophan, N-[[2,3-bis(4-fluorophenyl)-6-quinoxalinyl]carbonyl]-
AIDS-236337

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
Brugia malayi	nuclear receptor NHR-67	0.0126	0.4071	0.4071
Schistosoma mansoni	thyroid hormone receptor	0.0268	1	1
Brugia malayi	hypothetical protein	0.0142	0.4706	0.4706
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.8484	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0126	0.4071	0.4071
Echinococcus granulosus	nuclear receptor nhr 48	0.0126	0.4071	0.4071
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0126	0.4071	0.4071
Onchocerca volvulus		0.0232	0.8484	0.8484
Brugia malayi	Nuclear hormone receptor-like 1	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Brugia malayi	nuclear receptor NHR-88	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Brugia malayi	ecdysone receptor	0.0126	0.4071	0.4071
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0268	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0126	0.4071	0.4071
Plasmodium vivax	SET domain protein, putative	0.0029	0	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0268	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0126	0.4071	0.4071
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0268	1	1
Brugia malayi	hypothetical protein	0.0126	0.4071	0.4071
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0126	0.4071	0.4071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0268	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Brugia malayi	nuclear receptor RXR	0.0126	0.4071	0.4071
Brugia malayi	Nuclear hormone receptor E75	0.0126	0.4071	0.4071
Brugia malayi	nuclear hormone receptor	0.0268	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0126	0.4071	0.4071
Schistosoma mansoni	nuclear receptor	0.0126	0.4071	0.4071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0268	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.082	0.082
Onchocerca volvulus	Protein ultraspiracle homolog	0.0268	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0268	1	1
Schistosoma mansoni	nuclear receptor	0.0126	0.4071	0.4071
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.7306	0.7306
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0142	0.4706	0.4706
Schistosoma mansoni	thyroid hormone receptor	0.0268	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0268	1	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0268	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0268	1	1
Schistosoma mansoni	hypothetical protein	0.0166	0.5721	0.5721
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Schistosoma mansoni	coup transcription factor	0.0268	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0126	0.4071	0.4071
Brugia malayi	Nuclear hormone receptor-like 1	0.0142	0.4706	0.4706
Loa Loa (eye worm)	DR-78	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0142	0.4706	0.4706
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.4706	0.4706
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0126	0.4071	0.4071
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0268	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Loa Loa (eye worm)	nuclear hormone receptor	0.0126	0.4071	0.4071
Schistosoma mansoni	zinc finger protein	0.0126	0.4071	0.4071
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0268	1	1
Onchocerca volvulus		0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0268	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0268	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0268	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0268	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0268	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.4706	0.4706
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0268	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Loa Loa (eye worm)	steroid hormone receptor	0.0268	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0268	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0173	0.0173
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0268	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0268	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0142	0.4706	0.4706
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0268	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0268	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0268	1	1
Brugia malayi	steroid hormone receptor	0.0268	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0268	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0142	0.4706	0.4706
Schistosoma mansoni	hypothetical protein	0.0166	0.5721	0.5721
Brugia malayi	orphan nuclear receptor NR2E1	0.0126	0.4071	0.4071
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0268	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0268	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0268	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0126	0.4071	0.4071
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.082	0.082
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0173	0.0173
Schistosoma mansoni	RAR-like nuclear receptor	0.0268	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0142	0.4706	0.4706
Onchocerca volvulus		0.0268	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0126	0.4071	0.4071
Brugia malayi	nuclear receptor RXR	0.0142	0.4706	0.4706
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0268	1	1
Brugia malayi	tailless protein	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Brugia malayi	hypothetical protein	0.0126	0.4071	0.4071
Echinococcus multilocularis	geminin	0.0166	0.5721	0.5721
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0142	0.4706	0.4706
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0126	0.4071	0.4071
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.082	0.082
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0268	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0268	1	1
Echinococcus granulosus	geminin	0.0166	0.5721	0.5721
Onchocerca volvulus		0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0126	0.4071	0.4071
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0268	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0268	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0126	0.4071	0.4071
Brugia malayi	photoreceptor-specific nuclear receptor	0.0268	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0142	0.4706	0.4706
Onchocerca volvulus	Bile acid receptor homolog	0.0268	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0268	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.4706	0.4706
Brugia malayi	hypothetical protein	0.0142	0.4706	0.4706
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4071	0.4071
Schistosoma mansoni	nuclear hormone receptor	0.0126	0.4071	0.4071
Echinococcus multilocularis	ecdysone induced protein 78C	0.0268	1	1
Brugia malayi	nuclear receptor NHR-88	0.0268	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0126	0.4071	0.4071
Brugia malayi	Nuclear hormone receptor E75	0.0126	0.4071	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.082	0.082
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0268	1	1
Brugia malayi	conserved hypotetical protein	0.0126	0.4071	0.4071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0268	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0268	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0268	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0268	1	1
Brugia malayi	Pre-SET motif family protein	0.0204	0.7306	0.7306
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0126	0.4071	0.4071
Brugia malayi	nuclear hormone receptor	0.0126	0.4071	0.4071
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0142	0.4706	0.4706
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0268	1	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0173	0.0173
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0126	0.4071	0.4071
Schistosoma mansoni	nuclear hormone receptor	0.0268	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.9 uM	Inhibition of HCV NS5B RdRp	ChEMBL.	17258458

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

PubChem: 5276820

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 453086