TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 830.749 | Formula: C40H24N4Na2O10S2
H donors: 6 H acceptors: 10 LogP: 6.86 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1ccc(cc1)c1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+].[Na+]
InChi: 1S/C40H26N4O10S2.2Na/c41-35-29(55(49,50)51)17-27(31-33(35)39(47)25-7-3-1-5-23(25)37(31)45)43-21-13-9-19(10-14-21)20-11-15-22(16-12-20)44-28-18-30(56(52,53)54)36(42)34-32(28)38(46)24-6-2-4-8-26(24)40(34)48;;/h1-18,43-44H,41-42H2,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2
InChiKey: XEHLIGPDCMKUQZ-UHFFFAOYSA-L

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	hepatocyte growth factor (hepapoietin A	Starlite/ChEMBL	References
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
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.086	0.0792
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0138	0.3349	1
Schistosoma mansoni	hypothetical protein	0.0027	0.0384	0.0384
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Trypanosoma cruzi	hypothetical protein, conserved	0.0138	0.3349	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0015	0.0083	0.0083
Schistosoma mansoni	TRABID protein (C64 family)	0.0138	0.3349	0.3349
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0015	0.0083	0.0083
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0388	1	1
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.086	0.0792
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.003	0.0464	0.0268
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.086	0.0792
Brugia malayi	YY1-associated factor 2	0.0138	0.3349	0.3294
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Trichomonas vaginalis	AGC family protein kinase	0.0015	0.0083	0.0009
Echinococcus granulosus	tumor protein p63	0.0377	0.9705	0.9703
Echinococcus granulosus	Zinc finger RanBP2 type	0.0138	0.3349	0.3294
Echinococcus granulosus	zinc finger protein Ran binding	0.0138	0.3349	0.3294
Onchocerca volvulus		0.0055	0.1145	0.1024
Onchocerca volvulus		0.0027	0.0384	0.0253
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0388	1	1
Brugia malayi	MH2 domain containing protein	0.0124	0.2971	0.2912
Schistosoma mansoni	zinc finger protein	0.0138	0.3349	0.3349
Trypanosoma brucei	hypothetical protein, conserved	0.0138	0.3349	1
Entamoeba histolytica	protein kinase, putative	0.0045	0.086	1
Echinococcus granulosus	tissue type plasminogen activator	0.0027	0.0384	0.0304
Plasmodium vivax	hypothetical protein, conserved	0.0388	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0388	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0388	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0083	0.0083
Brugia malayi	brahma associated protein 60 kDa	0.0388	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0083	0.0083
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0029	0.0455	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3349	0.3349
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.086	0.0792
Chlamydia trachomatis	SWIB complex protein	0.0388	1	0.5
Giardia lamblia	Kinase, AGC PKA	0.003	0.0464	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0017	0.0134	0.0134
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0388	1	1
Schistosoma mansoni	brg-1 associated factor	0.0388	1	1
Brugia malayi	Plexin repeat family protein	0.0021	0.0232	0.015
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0015	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3349	0.3349
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0388	1	1
Echinococcus multilocularis	plexin a4	0.0025	0.0333	0.0253
Echinococcus multilocularis	Glutaredoxin protein 5	0.0029	0.0455	0.0375
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0388	1	1
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.0134
Loa Loa (eye worm)	plexin A	0.0025	0.0333	0.0333
Entamoeba histolytica	PH domain containing protein kinase, putative	0.003	0.0464	0.4899
Chlamydia trachomatis	DNA topoisomerase I	0.0388	1	0.5
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0015	0.0083	0.0083
Toxoplasma gondii	ran binding protein	0.0138	0.3349	0.3259
Echinococcus multilocularis	SWI:SNF matrix associated	0.0388	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0138	0.3349	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0138	0.3349	0.3259
Brugia malayi	Protein kinase domain containing protein	0.0045	0.086	0.0784
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1145	0.1145
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0232	0.0232
Onchocerca volvulus		0.0138	0.3349	0.3259
Schistosoma mansoni	atypical protein kinase C	0.0015	0.0083	0.0083
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.0134
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0138	0.3349	0.3294
Leishmania major	hypothetical protein, conserved	0.0138	0.3349	1
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.003	0.0464	0.0384
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Schistosoma mansoni	hypothetical protein	0.0388	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.0269	0.0269
Trichomonas vaginalis	conserved hypothetical protein	0.0388	1	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3349	0.3349
Echinococcus granulosus	Glutaredoxin protein 5	0.0029	0.0455	0.0375
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.003	0.0464	0.0083
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0138	0.3349	0.3294
Trypanosoma cruzi	hypothetical protein, conserved	0.0138	0.3349	1
Schistosoma mansoni	RNA binding protein	0.0138	0.3349	0.3349
Entamoeba histolytica	PH domain containing protein kinase, putative	0.003	0.0464	0.4899
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0138	0.3349	1
Schistosoma mansoni	plexin	0.0021	0.0232	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.0134
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0388	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0138	0.3349	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0015	0.0083	0.0083
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0029	0.0455	0.0375
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0138	0.3349	1
Toxoplasma gondii	AGC kinase	0.0045	0.086	0.0736
Schistosoma mansoni	fusion	0.0138	0.3349	0.3349
Trypanosoma brucei	hypothetical protein, conserved	0.0138	0.3349	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.003	0.0464	0.0384
Echinococcus granulosus	nervana 2	0.0029	0.0455	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3349	0.3349
Onchocerca volvulus		0.0138	0.3349	0.3259
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.086	0.0792
Loa Loa (eye worm)	brahma associated protein	0.0388	1	1
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Echinococcus multilocularis	tissue type plasminogen activator	0.0027	0.0384	0.0304
Onchocerca volvulus		0.0138	0.3349	0.3259
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0015	0.0083	0.0083
Echinococcus multilocularis	zinc finger protein Ran binding	0.0138	0.3349	0.3294
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0083	0.0083
Echinococcus multilocularis	rac serine:threonine kinase	0.003	0.0464	0.0384
Leishmania major	hypothetical protein, conserved	0.0138	0.3349	1
Brugia malayi	plexin A	0.0025	0.0333	0.0253
Onchocerca volvulus		0.0138	0.3349	0.3259
Toxoplasma gondii	kringle domain-containing protein	0.0027	0.0384	0.0253
Echinococcus granulosus	plexin a4	0.0025	0.0333	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0083	0.0083
Brugia malayi	PAN domain containing protein	0.0017	0.0134	0.0052
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.003	0.0464	0.0268
Echinococcus granulosus	serine/threonine protein kinase	0.003	0.0464	0.0384
Trichomonas vaginalis	AGC family protein kinase	0.0015	0.0083	0.0009
Schistosoma mansoni	hypothetical protein	0.0388	1	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3349	0.3349
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0045	0.086	0.086
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.086	0.0792
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0138	0.3349	0.3083
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0138	0.3349	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0017	0.0134	0.0134
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0138	0.3349	0.3294
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0138	0.3349	0.3294
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.003	0.0464	0.0384
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0138	0.3349	1
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0083	0.0083
Loa Loa (eye worm)	PAN domain-containing protein	0.0017	0.0134	0.0134
Leishmania major	hypothetical protein, conserved	0.0138	0.3349	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0138	0.3349	1
Schistosoma mansoni	hypothetical protein	0.0388	1	1
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.1145	0.1145
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.0134
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0083	0.0083
Entamoeba histolytica	protein kinase 2, putative	0.003	0.0464	0.4899
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0138	0.3349	1
Brugia malayi	Kringle domain containing protein	0.0027	0.0384	0.0304
Echinococcus multilocularis	nervana 2	0.0029	0.0455	0.0375
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.2971	0.2971
Trypanosoma cruzi	Protein kinase B	0.003	0.0464	0.0268
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0388	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0015	0.0083	0.0083
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.2971	0.2971
Entamoeba histolytica	protein kinase, putative	0.0045	0.086	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0045	0.086	0.0784
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.0134
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0138	0.3349	0.3259
Echinococcus granulosus	ring and YY1 binding protein	0.0138	0.3349	0.3294
Echinococcus multilocularis	nervana 2	0.0029	0.0455	0.0375
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.086	0.0792
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0138	0.3349	0.3294
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0138	0.3349	0.3294
Echinococcus multilocularis	ring and YY1 binding protein	0.0138	0.3349	0.3294
Loa Loa (eye worm)	PAN domain-containing protein	0.0017	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.0134
Schistosoma mansoni	hypothetical protein	0.0138	0.3349	0.3349
Brugia malayi	Protein kinase domain containing protein	0.0028	0.0411	0.0332
Trichomonas vaginalis	AGC family protein kinase	0.0015	0.0083	0.0009
Schistosoma mansoni	serine/threonine-protein kinase	0.003	0.0464	0.0464
Brugia malayi	SWIB/MDM2 domain containing protein	0.0388	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0015	0.0083	0.0009
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.003	0.0464	0.0083
Loa Loa (eye worm)	PAN domain-containing protein	0.0017	0.0134	0.0134
Leishmania major	hypothetical protein, conserved	0.0138	0.3349	1
Schistosoma mansoni	serine/threonine kinase	0.0015	0.0083	0.0083
Echinococcus granulosus	nervana 2	0.0029	0.0455	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0384	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.0134
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0045	0.086	0.086
Trypanosoma cruzi	WLM domain containing protein, putative	0.0138	0.3349	1
Entamoeba histolytica	protein kinase, putative	0.0045	0.086	1
Onchocerca volvulus		0.0388	1	1
Echinococcus multilocularis	tumor protein p63	0.0377	0.9705	0.9703
Schistosoma mansoni	serine/threonine-protein kinase	0.003	0.0464	0.0464
Loa Loa (eye worm)	TK/ROR protein kinase	0.0028	0.0411	0.0411
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0388	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0388	1	1
Onchocerca volvulus		0.0021	0.0232	0.0099
Leishmania major	hypothetical protein, conserved	0.0138	0.3349	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0138	0.3349	0.3294

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.2 uM	Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA	ChEMBL.	24900685
Inhibition (binding)		Inhibition of TPR-Met phosphorylation in mouse BAF3 cells at 10 uM after 2 hrs by Western blot analysis	ChEMBL.	24900685
Inhibition (binding)	= 82.9 %	Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate at 10 uM preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA	ChEMBL.	24900685
Kd (binding)	= 1.95 uM	Binding affinity to immobilized HGF (unknown origin) by surface plasmon resonance analysis	ChEMBL.	24900685

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: CHEMBL2337901

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 1733722