TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 616.639 | Formula: C32H33FN6O6
H donors: 2 H acceptors: 4 LogP: 5.47 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(ccnc2cc1OCCCN1CCCCC1)Oc1ccc(cc1F)NC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChi: 1S/C32H33FN6O6/c1-43-30-19-24-26(20-31(30)44-17-7-16-38-14-5-2-6-15-38)34-13-12-28(24)45-29-11-10-23(18-25(29)33)36-32(40)37-35-21-22-8-3-4-9-27(22)39(41)42/h3-4,8-13,18-21H,2,5-7,14-17H2,1H3,(H2,36,37,40)/b35-21+
InChiKey: LDEQMSCZNQVTSH-XICOUIIWSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	MET proto-oncogene, receptor tyrosine kinase	Starlite/ChEMBL	References

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
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0989	0.4215	0.4169
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0039	0.008	0.5
Toxoplasma gondii	phosphoglycerate mutase	0.0039	0.008	0.5
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0039	0.008	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.008	0.5
Schistosoma mansoni	hypothetical protein	0.0039	0.008	0.008
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.008	0.0063
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.008	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.008	0.0063
Giardia lamblia	Hypothetical protein	0.1368	0.5865	0.5
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0039	0.008	0.0063
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.008	0.5
Schistosoma mansoni	hypothetical protein	0.0039	0.008	0.008
Schistosoma mansoni	phosphoglycerate mutase	0.0039	0.008	0.008
Mycobacterium ulcerans	hypothetical protein	0.1368	0.5865	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.008	0.5
Loa Loa (eye worm)	plexin A	0.0025	0.0017	0.0017
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0039	0.008	0.5
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.2318	1	1
Onchocerca volvulus	Protein UBASH3A homolog	0.0039	0.008	0.008
Onchocerca volvulus	Protein UBASH3A homolog	0.0039	0.008	0.008
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.008	0.5
Loa Loa (eye worm)	hypothetical protein	0.1329	0.5694	0.5694
Treponema pallidum	phosphoglyceromutase	0.0039	0.008	0.5
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0039	0.008	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.008	0.0063
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.008	0.0063
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.008	0.0063
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.008	0.0063
Schistosoma mansoni	hypothetical protein	0.0039	0.008	0.008
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2318	1	1
Mycobacterium tuberculosis	Conserved protein	0.0039	0.008	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0039	0.008	0.5
Brugia malayi	phosphoglycerate mutase family protein	0.0039	0.008	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0039	0.008	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.008	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0989	0.4215	0.4169
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0039	0.008	0.0063
Brugia malayi	plexin A	0.0025	0.0017	0.2091
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0039	0.008	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.2278	0.983	0.9828
Onchocerca volvulus	Protein UBASH3A homolog	0.0039	0.008	0.008
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0039	0.008	0.5
Plasmodium vivax	phosphoglucomutase-2, putative	0.0039	0.008	0.5
Loa Loa (eye worm)	phosphoglycerate mutase	0.0039	0.008	0.008
Schistosoma mansoni	hypothetical protein	0.0039	0.008	0.008
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.2278	0.983	0.9828
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0039	0.008	0.5
Plasmodium vivax	phosphoglycerate mutase, putative	0.0039	0.008	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.008	0.008
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.2278	0.983	0.9828
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2278	0.983	0.9828
Onchocerca volvulus	Protein UBASH3A homolog	0.0039	0.008	0.008
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0039	0.008	0.5
Onchocerca volvulus		0.0039	0.008	0.008
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0989	0.4215	0.4169
Loa Loa (eye worm)	hypothetical protein	0.2278	0.983	0.983
Mycobacterium tuberculosis	Conserved protein	0.0039	0.008	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.008	0.0063
Schistosoma mansoni	hypothetical protein	0.0039	0.008	0.008
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.1368	0.5865	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.008	0.008
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.008	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.008	0.008
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.008	0.0063
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.008	0.0063
Brugia malayi	UBASH3A protein homolog	0.0039	0.008	1
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0039	0.008	0.5
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0039	0.008	0.5
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0039	0.008	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0989	0.4215	0.4169
Onchocerca volvulus		0.2318	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.008	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0039	0.008	0.008
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.008	0.0063
Schistosoma mansoni	6-phosphofructokinase	0.2318	1	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0039	0.008	0.5
Loa Loa (eye worm)	hypothetical protein	0.2318	1	1
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0039	0.008	0.5
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0039	0.008	0.0063
Schistosoma mansoni	hypothetical protein	0.0039	0.008	0.008
Giardia lamblia	Hypothetical protein	0.1368	0.5865	0.5
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0039	0.008	0.0063
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.008	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.1368	0.5865	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.008	0.008
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.008	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0039	0.008	0.5
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0039	0.008	0.5
Onchocerca volvulus		0.0039	0.008	0.008
Mycobacterium leprae	probable isochorismate synthase EntC	0.0039	0.008	0.5
Onchocerca volvulus		0.0039	0.008	0.008
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2318	1	1
Brugia malayi	phosphoglycerate mutase family protein	0.0039	0.008	1
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0039	0.008	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.008	0.0063
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0039	0.008	0.5
Plasmodium falciparum	phosphoglucomutase-2	0.0039	0.008	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.012 uM	Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay	ChEMBL.	23838381
IC50 (functional)	= 0.55 uM	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay	ChEMBL.	23838381

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23838381

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: CHEMBL2419674

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 1769115