TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.501 | Formula: C24H26N6O4
H donors: 5 H acceptors: 6 LogP: 1.9 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2NC(c1ccccc1)Cc1ccccc1
InChi: 1S/C24H26N6O4/c25-24-28-21(27-16(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14)18-22(29-24)30(13-26-18)23-20(33)19(32)17(12-31)34-23/h1-10,13,16-17,19-20,23,31-33H,11-12H2,(H3,25,27,28,29)/t16?,17?,19-,20-,23?/m0/s1
InChiKey: RAQWMGCBIFKBRZ-MXYSMTPSSA-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)	hypothetical protein	0.004	0.0173	0.0122
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.0864	0.0817
Schistosoma mansoni	metabotropic glutamate receptor	0.0585	0.6707	0.7265
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0113	0.1054	1
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0066	0.0482	0.0432
Brugia malayi	chromobox protein homolog 3	0.004	0.0173	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0482	0.0432
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0194	0.0143
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0159	0.0108
Echinococcus granulosus	chromobox protein 1	0.0071	0.0548	0.0499
Echinococcus granulosus	nmda type glutamate receptor	0.0066	0.0482	0.0432
Brugia malayi	Bromodomain containing protein	0.0032	0.0081	0.01
Trypanosoma cruzi	extracellular receptor, putative	0.0066	0.0482	0.5
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0066	0.0482	0.0432
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0052	0.5
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0066	0.0482	0.0432
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0066	0.0482	0.0432
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0217	0.0166
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0066	0.0482	0.0432
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1054	0.1007
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0066	0.0482	0.0432
Brugia malayi	Guanylyl cyclase protein 23	0.0066	0.0482	0.0598
Schistosoma mansoni	metabotropic glutamate receptor	0.034	0.3775	0.4064
Brugia malayi	Bromodomain containing protein	0.0077	0.0613	0.076
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.021	0.1573
Schistosoma mansoni	hypothetical protein	0.0113	0.1054	0.1093
Brugia malayi	Bromodomain containing protein	0.0039	0.0164	0.0203
Echinococcus multilocularis	glutamate receptor 2	0.0066	0.0482	0.0432
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0432	0.0382
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0066	0.0482	0.0432
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.021	0.3419
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0698	0.8066	1
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0548	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0173	0.121
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0548	0.0499
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0066	0.0482	0.0432
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0548	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.0426	0.0376
Onchocerca volvulus		0.0066	0.0482	0.4294
Echinococcus multilocularis	nmda type glutamate receptor	0.0066	0.0482	0.0432
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0482	0.0432
Echinococcus granulosus	receptor type guanylyl cyclase	0.0066	0.0482	0.0432
Schistosoma mansoni	hypothetical protein	0.0039	0.0159	0.0117
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0794	0.9213	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0307	0.0256
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.0864	0.0817
Brugia malayi	Heterochromatin protein 1	0.0071	0.0548	0.068
Loa Loa (eye worm)	glutamate receptor	0.0698	0.8066	0.8056
Echinococcus multilocularis	tyrosine kinase	0.0066	0.0482	0.0432
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0585	0.6707	0.669
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0482	0.0432
Loa Loa (eye worm)	hypothetical protein	0.0859	1	1
Echinococcus granulosus	peregrin	0.0032	0.0081	0.0029
Leishmania major	extracellular receptor, putative	0.0066	0.0482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0482	0.0432
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.015	0.0108
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0179	0.1841	0.1798
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0159	0.0108
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0585	0.6707	0.669
Echinococcus multilocularis	peregrin	0.0032	0.0081	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0561	0.0512
Brugia malayi	Receptor family ligand binding region containing protein	0.0179	0.1841	0.2282
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0165	0.0113
Giardia lamblia	PHD finger protein 15	0.003	0.0052	0.5
Echinococcus granulosus	chromobox protein 1	0.0071	0.0548	0.0499
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0066	0.0482	0.0432
Brugia malayi	Receptor family ligand binding region containing protein	0.0066	0.0482	0.0598
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.015	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0173	0.2714
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0052	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0192	0.0141
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0179	0.1841	0.1798
Brugia malayi	jmjC domain containing protein	0.0097	0.0864	0.1071
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.0426	0.0376
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.021	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0031	0.007	0.0018
Loa Loa (eye worm)	glutamate receptor	0.0275	0.2988	0.2951
Brugia malayi	hypothetical protein	0.0039	0.0159	0.0197
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0066	0.0482	0.0432
Schistosoma mansoni	tyrosine kinase	0.0066	0.0482	0.0469
Schistosoma mansoni	chromobox protein	0.0071	0.0548	0.0542
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.015	0.0108
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0127	0.0076
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0066	0.0482	0.0432
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0135	0.0083
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.0548	0.0499
Echinococcus granulosus	tyrosine kinase	0.0066	0.0482	0.0432
Schistosoma mansoni	protein kinase	0.0066	0.0482	0.0469
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0066	0.0482	0.0432
Echinococcus granulosus	glutamate receptor 2	0.0066	0.0482	0.0432
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0173	0.2714
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0066	0.0482	0.4294
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0135	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0482	0.0432
Onchocerca volvulus		0.0031	0.007	0.0179
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0113	0.1054	0.1306
Onchocerca volvulus	Poor gastrulation protein homolog	0.0113	0.1054	1
Brugia malayi	metabotropic glutamate receptor type 2	0.034	0.3775	0.468
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0482	0.0432
Onchocerca volvulus		0.0066	0.0482	0.4294
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0159	0.0117
Plasmodium falciparum	phd finger protein, putative	0.003	0.0052	0.5
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.015	0.0099
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0859	1	1
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0548	0.0499
Schistosoma mansoni	glutamate receptor NMDA	0.0066	0.0482	0.0469
Entamoeba histolytica	hypothetical protein	0.0066	0.0482	1
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0113	0.1054	0.1007
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.0624	0.0624
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0066	0.0482	0.0432
Echinococcus granulosus	GPCR family 3 C terminal	0.0113	0.1054	0.1007
Schistosoma mansoni	chromobox protein	0.0071	0.0548	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0482	0.0432
Schistosoma mansoni	bromodomain containing protein	0.0065	0.047	0.0456
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0066	0.0482	0.0432
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0632	0.7279	0.9024
Echinococcus granulosus	glutamate receptor 2	0.0066	0.0482	0.0432
Brugia malayi	jmjC domain containing protein	0.0038	0.015	0.0187
Brugia malayi	PHD-finger family protein	0.003	0.0052	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1841	0.1798
Brugia malayi	hypothetical protein	0.0066	0.0482	0.0598
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0052	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0066	0.0482	0.0432
Echinococcus multilocularis	glutamate receptor 2	0.0066	0.0482	0.0432
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0192	0.0141
Schistosoma mansoni	tyrosine kinase	0.0066	0.0482	0.0469
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0066	0.0482	0.0598

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	NA 0 mM	Inhibition of Trypanosoma brucei phosphoglycerate kinase (PGK); inactive at 4 mM	ChEMBL.	11063610

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: 320569

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 230373