TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.424 | Formula: C21H22N4O3
H donors: 0 H acceptors: 3 LogP: 3.42 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1cnc2c(c1)c(ccc2)OCc1cccc(c1)[N+](=O)[O-]
InChi: 1S/C21H22N4O3/c1-23-8-10-24(11-9-23)18-13-19-20(22-14-18)6-3-7-21(19)28-15-16-4-2-5-17(12-16)25(26)27/h2-7,12-14H,8-11,15H2,1H3
InChiKey: VRYPOQGMPUWCIM-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
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.6247	0.6227
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0022	0.2905	0.4155
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0027	0.4062	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0026	0.3881	0.5551
Brugia malayi	Plexin repeat family protein	0.0021	0.272	0.2681
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1458	0.1412
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.004	0.6992	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.9022	1
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0009	0.0176	0.0251
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0027	0.4062	0.4031
Schistosoma mansoni	hypothetical protein	0.0012	0.0806	0.0839
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0026	0.3881	0.5551
Schistosoma mansoni	plexin	0.0012	0.0806	0.0839
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.9022	0.9017
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0022	0.2905	0.4155
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0051	0.9366	0.9362
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.9022	1
Schistosoma mansoni	plexin	0.0021	0.272	0.2973
Mycobacterium ulcerans	polyketide synthase	0.0029	0.443	0.6337
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0029	0.443	0.6337
Echinococcus multilocularis	plexin a4	0.0025	0.3558	0.3908
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0029	0.443	0.6337
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.9022	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0806	0.0757
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0027	0.4062	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0015	0.1507	0.2155
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0029	0.443	0.6337
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.1892	0.205
Loa Loa (eye worm)	hypothetical protein	0.0021	0.272	0.2681
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.9022	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0029	0.443	0.6337
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0011	0.0535	0.0765
Mycobacterium leprae	Polyketide synthase Pks13	0.004	0.6992	1
Loa Loa (eye worm)	fatty acid synthase	0.0027	0.3983	0.3951
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0029	0.443	0.6337
Toxoplasma gondii	type I fatty acid synthase, putative	0.0029	0.443	1
Onchocerca volvulus		0.0047	0.8448	0.958
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0027	0.4062	0.581
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.1892	0.205
Mycobacterium ulcerans	thioesterase TesA	0.0022	0.3075	0.4398
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.1892	0.1849
Loa Loa (eye worm)	hypothetical protein	0.0037	0.6247	0.6227
Mycobacterium ulcerans	thioesterase	0.0022	0.3075	0.4398
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.1892	0.205
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0018	0.2056	0.2941
Brugia malayi	plexin A	0.0025	0.3558	0.3524
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.004	0.6992	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.9022	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0025	0.3673	0.5254
Mycobacterium ulcerans	polyketide synthase Pks9	0.0018	0.2056	0.2941
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.3673	0.3639
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0022	0.3075	0.4398
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0019	0.2394	0.3424
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0027	0.4062	0.581
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0027	0.4062	0.581
Onchocerca volvulus	Fatty acid synthase homolog	0.0049	0.8816	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0018	0.2056	0.2941
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.1892	0.1849
Mycobacterium ulcerans	polyketide synthase	0.0027	0.4062	0.581
Echinococcus granulosus	GPCR family 2	0.0017	0.1892	0.205
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0029	0.443	0.6337
Schistosoma mansoni	hypothetical protein	0.0017	0.1892	0.205
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0027	0.4062	0.581
Echinococcus multilocularis	GPCR, family 2	0.0017	0.1892	0.205
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.9022	1
Schistosoma mansoni	hypothetical protein	0.0017	0.1892	0.205
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0022	0.2983	0.4267
Schistosoma mansoni	hypothetical protein	0.0037	0.6247	0.6906
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.9022	1
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0017	0.1982	0.2574
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.1892	0.1849
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0027	0.4062	0.581
Mycobacterium ulcerans	polyketide synthase Pks13	0.004	0.6992	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0027	0.4062	0.581
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0022	0.3075	0.4398
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1892	0.1849
Echinococcus granulosus	plexin a4	0.0025	0.3558	0.3908
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0025	0.3673	0.3639
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0022	0.2905	0.4155
Onchocerca volvulus		0.0021	0.272	0.3043
Loa Loa (eye worm)	hypothetical protein	0.0045	0.8089	0.8079
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0029	0.443	0.6337
Schistosoma mansoni	hypothetical protein	0.0017	0.1892	0.205
Loa Loa (eye worm)	plexin A	0.0025	0.3558	0.3524
Loa Loa (eye worm)	acyl carrier protein	0.0012	0.0863	0.0814
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0029	0.443	0.6337
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.1892	0.205
Toxoplasma gondii	type I fatty acid synthase, putative	0.0019	0.2356	0.3708
Onchocerca volvulus		0.0025	0.3673	0.4131
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0027	0.4062	0.581
Schistosoma mansoni	hypothetical protein	0.0017	0.1892	0.205
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.9022	0.9017

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 57 nM	Inhibition of human c-MET	ChEMBL.	21641696
IC50 (binding)	= 0.14 uM	Inhibition of purified recombinant c-Met after 60 mins by ELISA	ChEMBL.	21405128

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: CHEMBL1766507

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 1511085