TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 652.177 | Formula: C35H42ClN3O7
H donors: 4 H acceptors: 3 LogP: 5.51 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1COC2C1CCO2)O)Cc1ccccc1)COc1c(C)cc(c(c1C)N)Cl
InChi: 1S/C35H42ClN3O7/c1-21-15-27(36)32(37)22(2)33(21)44-20-31(41)38-25(16-23-9-5-3-6-10-23)18-29(40)28(17-24-11-7-4-8-12-24)39-35(42)46-30-19-45-34-26(30)13-14-43-34/h3-12,15,25-26,28-30,34,40H,13-14,16-20,37H2,1-2H3,(H,38,41)(H,39,42)/t25-,26?,28-,29-,30-,34?/m0/s1
InChiKey: HPWLJZBSPGKUDE-PMHYEKAYSA-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 multilocularis	nmda type glutamate receptor	0.0197	0.2981	0.2981
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4879	0.5
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0145	0.1992	0.5
Echinococcus multilocularis	TNFR CD27 30 40 95 cysteine rich region	0.0047	0.0127	0.0127
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0067	0.051	0.023
Onchocerca volvulus	Peroxidase homolog	0.0565	1	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0055	0.0287	0.0287
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.037	0.0086
Echinococcus multilocularis	tumor necrosis factor receptor superfamily	0.0255	0.4098	0.4098
Brugia malayi	jmjC domain containing protein	0.0095	0.1036	0.0772
Echinococcus granulosus	lysine specific demethylase 5A	0.0095	0.1036	0.1036
Echinococcus granulosus	tumor necrosis factor receptor superfamily	0.0255	0.4098	0.4098
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0083	0.0825	0.0825
Onchocerca volvulus	Peroxidasin homolog	0.0565	1	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0083	0.0825	0.0825
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0197	0.2981	0.2981
Chlamydia trachomatis	glutamine binding protein	0.0141	0.193	0.5
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0055	0.0287	0.0287
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4879	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0565	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0296	0.4879	1
Onchocerca volvulus	Peroxidase homolog	0.0565	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0083	0.0825	0.0825
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Onchocerca volvulus		0.0565	1	0.5
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0055	0.0287	0.0287
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4879	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0565	1	1
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0565	1	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0565	1	1
Schistosoma mansoni	tumor necrosis factor receptor related	0.0255	0.4098	0.3924
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4879	0.5
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.051	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4879	0.5
Echinococcus multilocularis	peroxidasin	0.0565	1	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0055	0.0287	0.0287
Trypanosoma brucei	RNA helicase, putative	0.01	0.114	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0145	0.1992	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0095	0.1036	0.1036
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0083	0.0825	0.0825
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0055	0.0287	0.0287
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0067	0.051	0.023
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0055	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0095	0.1036	0.0772
Echinococcus granulosus	nmda type glutamate receptor	0.0197	0.2981	0.2981
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0055	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Echinococcus multilocularis	glutamate receptor 2	0.0083	0.0825	0.0825
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0141	0.193	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0095	0.1036	0.0772
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.051	0.5
Schistosoma mansoni	peroxidasin	0.0565	1	1
Brugia malayi	jmjC domain containing protein	0.0154	0.217	0.1939
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4879	0.5
Echinococcus multilocularis	NMDA receptor	0.0055	0.0287	0.0287
Loa Loa (eye worm)	animal heme peroxidase	0.0565	1	1
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Schistosoma mansoni	glutamate receptor NMDA	0.0083	0.0825	0.0555
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0067	0.051	0.5
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0067	0.051	0.051
Treponema pallidum	fructose-bisphosphate aldolase	0.0296	0.4879	1
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0055	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Echinococcus granulosus	glutamate receptor 2	0.0083	0.0825	0.0825
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0296	0.4879	1
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0145	0.1992	1
Brugia malayi	Animal haem peroxidase family protein	0.0565	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0095	0.1036	0.0772
Giardia lamblia	Fructose-bisphosphate aldolase	0.0296	0.4879	0.5
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0067	0.051	0.051
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0083	0.0825	0.0825
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0067	0.051	0.023
Echinococcus granulosus	TNFR CD27 30 40 95 cysteine rich region	0.0047	0.0127	0.0127
Schistosoma mansoni	peroxidasin	0.0565	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0083	0.0825	0.0825
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4879	0.5
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0135	0.1801	0.1559
Onchocerca volvulus		0.0565	1	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0083	0.0825	0.0825
Onchocerca volvulus	Dual oxidase homolog	0.0565	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0565	1	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0565	1	1
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0055	0.0287	0.0287
Brugia malayi	Animal haem peroxidase family protein	0.0565	1	1
Brugia malayi	Blistered cuticle protein 3	0.0565	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0565	1	1
Echinococcus granulosus	peroxidasin	0.0565	1	1
Brugia malayi	Peroxidasin	0.0565	1	1
Onchocerca volvulus		0.0565	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0565	1	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0083	0.0825	0.0825
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0055	0.0287	0.0287
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4879	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0565	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.048	0.0199
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0154	0.217	0.217
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0154	0.217	0.217
Loa Loa (eye worm)	animal heme peroxidase	0.0565	1	1
Schistosoma mansoni	hypothetical protein	0.01	0.114	0.0879

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.062 uM	Antiviral activity was tested in absence of human serum in MT-4 cells (in vitro)	ChEMBL.	14552751
EC50 (functional)	= 0.659 uM	Antiviral activity was tested in presence of 50% human serum in MT-4 cells (in vitro)	ChEMBL.	14552751
Inhibition (binding)	= 86 %	Inhibitory activity against HIV protease at a compound concentration of 0.5 nM in MT-4 cells	ChEMBL.	14552751
Inhibition (binding)	= 86 %	Inhibitory activity against HIV protease at a compound concentration of 0.5 nM in MT-4 cells	ChEMBL.	14552751

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: CHEMBL332642

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 210736