TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 687.759 | Formula: C40H38FN5O5
H donors: 1 H acceptors: 3 LogP: 7.7 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(ccnc2cc1OCCCN1CCCC1)Oc1ccc(cc1F)NC(=O)c1nn(c2cc(C)ccc2C)c2c(c1=O)cccc2
InChi: 1S/C40H38FN5O5/c1-25-11-12-26(2)33(21-25)46-32-10-5-4-9-28(32)39(47)38(44-46)40(48)43-27-13-14-35(30(41)22-27)51-34-15-16-42-31-24-37(36(49-3)23-29(31)34)50-20-8-19-45-17-6-7-18-45/h4-5,9-16,21-24H,6-8,17-20H2,1-3H3,(H,43,48)
InChiKey: YECWSUXGTFLMNH-UHFFFAOYSA-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
Trichomonas vaginalis	conserved hypothetical protein	0.0279	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0037	0.0916	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Giardia lamblia	Rrm3p helicase	0.0279	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0279	1	1
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0279	1	1
Onchocerca volvulus		0.0037	0.0916	1
Loa Loa (eye worm)	oxidoreductase	0.0037	0.0916	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0916	1
Loa Loa (eye worm)	oxidoreductase	0.0037	0.0916	1
Loa Loa (eye worm)	oxidoreductase	0.0037	0.0916	1
Echinococcus multilocularis	aldehyde reductase	0.0026	0.0519	0.0051
Loa Loa (eye worm)	oxidoreductase	0.0037	0.0916	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Echinococcus multilocularis	aldo keto reductase	0.0037	0.0916	0.0467
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Brugia malayi	plexin A	0.0025	0.047	0.2434
Schistosoma mansoni	aldo-keto reductase	0.0037	0.0916	0.0916
Echinococcus granulosus	aldehyde reductase	0.0026	0.0519	0.0051
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0279	1	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0279	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Entamoeba histolytica	hypothetical protein, conserved	0.0279	1	1
Echinococcus multilocularis	aldo keto reductase	0.0037	0.0916	0.0467
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Loa Loa (eye worm)	plexin A	0.0025	0.047	0.5136
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0279	1	1
Schistosoma mansoni	plexin	0.0021	0.0327	0.0327
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Echinococcus granulosus	hypothetical protein	0.0037	0.0916	0.0467
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Echinococcus granulosus	aldo keto reductase	0.0037	0.0916	0.0467
Onchocerca volvulus		0.0037	0.0916	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Echinococcus multilocularis	aldo keto reductase	0.0037	0.0916	0.0467
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Onchocerca volvulus		0.0037	0.0916	1
Schistosoma mansoni	pol-related	0.0037	0.0916	0.0916
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Onchocerca volvulus		0.0037	0.0916	1
Onchocerca volvulus		0.0037	0.0916	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0279	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0327	0.3572
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0037	0.0916	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0037	0.0916	1
Toxoplasma gondii	aldose reductase, putative	0.0037	0.0916	0.5
Mycobacterium ulcerans	oxidoreductase	0.0037	0.0916	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Schistosoma mansoni	aldo-keto reductase	0.0037	0.0916	0.0916
Schistosoma mansoni	hypothetical protein	0.0279	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0037	0.0916	0.0467
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0037	0.0916	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Onchocerca volvulus		0.0037	0.0916	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0279	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0037	0.0916	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0037	0.0916	0.0467
Loa Loa (eye worm)	oxidoreductase	0.0037	0.0916	1
Echinococcus granulosus	aldo keto reductase	0.0037	0.0916	0.0467
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0279	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0037	0.0916	1
Echinococcus granulosus	aldo keto reductase	0.0037	0.0916	0.0467
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0279	1	1
Echinococcus multilocularis	aldo keto reductase	0.0037	0.0916	0.0467

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10.4 nM	Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay	ChEMBL.	23628470
IC50 (functional)	= 3.05 uM	Cytotoxicity against c-Met-dependent human HT-29 cells assessed as growth inhibition after 72 hrs by MTT assay	ChEMBL.	23628470

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23628470

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: CHEMBL2385200

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 1776001