TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 579.598 | Formula: C29H31F2N7O4
H donors: 2 H acceptors: 4 LogP: 3.94 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)CCOc1cn2c(c1C)c(ncn2)Oc1ccc(cc1F)NC(=O)CC(=O)Nc1ccc(cc1)F
InChi: 1S/C29H31F2N7O4/c1-19-25(41-14-13-37-11-9-36(2)10-12-37)17-38-28(19)29(32-18-33-38)42-24-8-7-22(15-23(24)31)35-27(40)16-26(39)34-21-5-3-20(30)4-6-21/h3-8,15,17-18H,9-14,16H2,1-2H3,(H,34,39)(H,35,40)
InChiKey: IAVWXGZIULVTLN-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
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0387	0.1206
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0092	0.1177	0.2803
Trypanosoma cruzi	trypanothione reductase, putative	0.0092	0.1177	0.2803
Schistosoma mansoni	hypothetical protein	0.0044	0.0387	0.0387
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0092	0.1177	0.2803
Plasmodium falciparum	thioredoxin reductase	0.0092	0.1177	0.2803
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0048	0.0445	0.1389
Entamoeba histolytica	thioredoxin reductase, putative	0.0462	0.729	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0092	0.1177	0.2803
Schistosoma mansoni	sulfide quinone reductase	0.0044	0.0387	0.0387
Toxoplasma gondii	thioredoxin reductase	0.0215	0.3205	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0092	0.1177	0.2803
Echinococcus multilocularis	NADPH:adrenodoxin oxidoreductase	0.0044	0.0387	0.103
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0092	0.1177	0.2803
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0455	0.7182	0.8958
Mycobacterium tuberculosis	Probable oxidoreductase	0.0503	0.7972	1
Schistosoma mansoni	sulfide quinone reductase	0.0044	0.0387	0.0387
Chlamydia trachomatis	thioredoxin reductase	0.0462	0.729	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0092	0.1177	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0092	0.1177	0.2803
Loa Loa (eye worm)	thioredoxin reductase	0.0215	0.3205	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0215	0.3205	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0092	0.1177	0.2803
Schistosoma mansoni	glutamate synthase	0.0044	0.0387	0.0387
Plasmodium falciparum	glutathione reductase	0.0092	0.1177	0.2803
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0092	0.1177	0.2803
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0092	0.1177	0.3672
Trichomonas vaginalis	dihydrolipoamide dehydrogenase, putative	0.0462	0.729	1
Plasmodium falciparum	glutathione reductase	0.0215	0.3205	1
Loa Loa (eye worm)	plexin A	0.0025	0.0063	0.0197
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0092	0.1177	0.1145
Echinococcus granulosus	apoptosis inducing factor 1 mitochondrial	0.0044	0.0387	0.103
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0092	0.1177	0.1042
Mycobacterium leprae	THIOREDOXIN TRXC (TRX) (MPT46)	0.0462	0.729	0.9101
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0092	0.1177	0.3544
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0092	0.1177	0.1177
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0462	0.729	1
Loa Loa (eye worm)	programmed cell death 8	0.0044	0.0387	0.1206
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0092	0.1177	0.1145
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0092	0.1177	0.2803
Trichomonas vaginalis	glutathione reductase, putative	0.0092	0.1177	0.1145
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0215	0.3205	0.3716
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0455	0.7182	0.8958
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0503	0.7972	1
Wolbachia endosymbiont of Brugia malayi	thioredoxin reductase	0.0462	0.729	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0455	0.7182	0.8958
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0044	0.0387	0.103
Treponema pallidum	thioredoxin reductase (trxB)	0.0462	0.729	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0092	0.1177	0.1145
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0092	0.1177	0.2803
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0092	0.1177	0.3544
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0462	0.729	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0092	0.1177	0.2803
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0044	0.0387	0.103
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0092	0.1177	0.2803
Mycobacterium tuberculosis	Probable dehydrogenase	0.0455	0.7182	0.8958
Echinococcus granulosus	glutamate synthase	0.0044	0.0387	0.103
Loa Loa (eye worm)	pyridine nucleotide-disufhide oxidoreductase	0.0044	0.0387	0.1206
Plasmodium vivax	thioredoxin reductase, putative	0.0215	0.3205	1
Schistosoma mansoni	glutamate synthase	0.0044	0.0387	0.0387
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0044	0.0387	0.103
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0092	0.1177	0.1145
Echinococcus granulosus	sulfide:quinone oxidoreductase	0.0044	0.0387	0.103
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0455	0.7182	0.8958
Echinococcus multilocularis	pyridine nucleotide disulfide oxidoreductase	0.0044	0.0387	0.103
Mycobacterium tuberculosis	Probable reductase	0.0455	0.7182	0.8958
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0092	0.1177	0.2803
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0044	0.0387	0.1206
Leishmania major	trypanothione reductase	0.0215	0.3205	1
Echinococcus multilocularis	glutamate synthase	0.0044	0.0387	0.103
Mycobacterium tuberculosis	Probable thioredoxin reductase TrxB2 (TRXR) (TR)	0.0462	0.729	0.9101
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0048	0.0445	0.1389
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0455	0.7182	0.8958
Brugia malayi	glutathione reductase	0.0215	0.3205	1
Onchocerca volvulus		0.0044	0.0387	1
Brugia malayi	glutamate synthase	0.0044	0.0387	0.1206
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0044	0.0387	0.1206
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0092	0.1177	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0092	0.1177	0.2803
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0044	0.0387	0.1206
Brugia malayi	Thioredoxin reductase	0.0215	0.3205	1
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0462	0.729	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0092	0.1177	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0092	0.1177	0.2803
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0092	0.1177	0.2803
Schistosoma mansoni	glutamate synthase	0.0044	0.0387	0.0387
Echinococcus multilocularis	sulfide:quinone oxidoreductase	0.0044	0.0387	0.103
Brugia malayi	plexin A	0.0025	0.0063	0.0197
Schistosoma mansoni	disulfide oxidoreductase	0.0044	0.0387	0.0387
Loa Loa (eye worm)	glutathione reductase	0.0215	0.3205	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0092	0.1177	0.1145
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0044	0.0387	0.103
Echinococcus multilocularis	apoptosis inducing factor 1 mitochondrial	0.0044	0.0387	0.103
Echinococcus granulosus	thioredoxin glutathione reductase	0.0215	0.3205	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0092	0.1177	0.2803
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0462	0.729	1
Trypanosoma brucei	trypanothione reductase	0.0215	0.3205	1
Plasmodium vivax	glutathione reductase, putative	0.0215	0.3205	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0092	0.1177	0.2803
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0503	0.7972	1
Giardia lamblia	Thioredoxin reductase	0.0462	0.729	1
Echinococcus granulosus	NADPH:adrenodoxin oxidoreductase	0.0044	0.0387	0.103
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0215	0.3205	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0503	0.7972	1
Plasmodium falciparum	thioredoxin reductase	0.0215	0.3205	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0092	0.1177	0.2803
Trichomonas vaginalis	mercuric reductase, putative	0.0092	0.1177	0.1145
Treponema pallidum	NADH oxidase	0.0092	0.1177	0.1145
Echinococcus granulosus	pyridine nucleotide disulfide oxidoreductase	0.0044	0.0387	0.103
Mycobacterium ulcerans	thioredoxin reductase TrxB2	0.0462	0.729	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0092	0.1177	0.1145

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 40 nM	Inhibition of human c-MET	ChEMBL.	21641696
IC50 (binding)	= 0.04 uM	Inhibition of human recombinant c-Met expressed in insect cell-baculovirus expression system	ChEMBL.	18289854
IC50 (binding)	= 0.04 uM	Inhibition of human recombinant c-Met expressed in insect cell-baculovirus expression system	ChEMBL.	18289854

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: CHEMBL399698

Bibliographic References

2 literature references were 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 507231