TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 623.688 | Formula: C32H32F3N5O3S
H donors: 2 H acceptors: 1 LogP: 6.44 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(ccnc2cc1OCCCN1CCCCC1)Oc1ccc(cc1F)NC(=S)N/N=C/c1ccc(cc1F)F
InChi: 1S/C32H32F3N5O3S/c1-41-30-18-24-27(19-31(30)42-15-5-14-40-12-3-2-4-13-40)36-11-10-28(24)43-29-9-8-23(17-26(29)35)38-32(44)39-37-20-21-6-7-22(33)16-25(21)34/h6-11,16-20H,2-5,12-15H2,1H3,(H2,38,39,44)/b37-20+
InChiKey: SDRGWAXFZAAVSL-HASSKWOGSA-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
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0025	0.9917	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Onchocerca volvulus		0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0025	0.9917	1
Schistosoma mansoni	amine GPCR	0.0025	0.9917	1
Brugia malayi	G-protein coupled receptor	0.0025	0.9917	0.9728
Brugia malayi	G protein-coupled receptor F59B2.13	0.0025	0.9917	0.9728
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Schistosoma mansoni	hypothetical protein	0.0025	0.9917	1
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0025	0.9917	0.9728
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0025	0.9917	0.9728
Brugia malayi	neuropeptide F receptor	0.0025	0.9917	0.9728
Loa Loa (eye worm)	neuropeptide F receptor	0.0025	0.9917	0.9917
Brugia malayi	Melatonin receptor type 1A	0.0025	0.9917	0.9728
Brugia malayi	G-protein coupled receptor	0.0025	0.9917	0.9728
Schistosoma mansoni	neuropeptide receptor	0.0025	0.9917	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0025	0.9917	0.9728
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Schistosoma mansoni	histamine h1 receptor	0.0025	0.9917	1
Schistosoma mansoni	opsin-like receptor	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Brugia malayi	Dopamine receptor protein 2	0.0025	0.9917	0.9728
Brugia malayi	AKH receptor	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	neuropeptide F receptor	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0025	0.9917	1
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Schistosoma mansoni	neuropeptide receptor	0.0025	0.9917	1
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0025	0.9917	0.9917
Loa Loa (eye worm)	G-protein coupled receptor	0.0025	0.9917	0.9917
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0025	0.9917	0.9917
Schistosoma mansoni	growth hormone secretagogue receptor	0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0025	0.9917	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Schistosoma mansoni	biogenic amine receptor	0.0025	0.9917	1
Echinococcus granulosus	plexin a4	0.0025	1	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0025	0.9917	0.9917
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Onchocerca volvulus		0.0025	0.9917	1
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Onchocerca volvulus		0.0025	0.9917	1
Schistosoma mansoni	neuropeptide f receptor 76f	0.0025	0.9917	1
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0025	0.9917	1
Brugia malayi	GnHR receptor homolog	0.0025	0.9917	0.9728
Schistosoma mansoni	adenoreceptor	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Brugia malayi	putative neuropeptide receptor NPR1	0.0025	0.9917	0.9728
Schistosoma mansoni	biogenic amine receptor	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Brugia malayi	follicle stimulating hormone receptor	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	opsin-like receptor	0.0025	0.9917	1
Brugia malayi	RE15519p	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	hypothetical protein	0.0025	0.9917	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0025	0.9917	1
Brugia malayi	sulfakinin receptor protein	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0025	0.9917	1
Schistosoma mansoni	hypothetical protein	0.0025	0.9917	1
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0025	0.9917	1
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	opsin-like receptor	0.0025	0.9917	1
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0025	0.9917	1
Brugia malayi	neuropeptide F receptor	0.0025	0.9917	0.9728
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0025	0.9917	0.9917
Schistosoma mansoni	amine GPCR	0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Brugia malayi	G protein-coupled receptor	0.0025	0.9917	0.9728
Onchocerca volvulus		0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Schistosoma mansoni	neuropeptide receptor	0.0025	0.9917	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	plexin A	0.0025	1	1
Onchocerca volvulus		0.0025	0.9917	1
Brugia malayi	putative neuropeptide receptor	0.0025	0.9917	0.9728
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Echinococcus multilocularis	plexin a4	0.0025	1	1
Loa Loa (eye worm)	melatonin receptor type 1A	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0025	0.9917	1
Onchocerca volvulus		0.0025	0.9917	1
Schistosoma mansoni	biogenic amine receptor	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	amine GPCR	0.0025	0.9917	1
Brugia malayi	ORL1-like opioid receptor	0.0025	0.9917	0.9728
Brugia malayi	Dopamine receptor	0.0025	0.9917	0.9728
Loa Loa (eye worm)	TYRA-2 protein	0.0025	0.9917	0.9917
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0025	0.9917	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0025	0.9917	1
Brugia malayi	larval opioid receptor	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0021	0.6953	0.6953
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0025	0.9917	1
Schistosoma mansoni	hypothetical protein	0.0025	0.9917	1
Brugia malayi	Serotonin receptor	0.0025	0.9917	0.9728
Schistosoma mansoni	plexin	0.0021	0.6953	0.7012
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Brugia malayi	hypothetical protein	0.0025	0.9917	0.9728
Brugia malayi	Dopamine receptor protein 1	0.0025	0.9917	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	neuropeptide receptor	0.0025	0.9917	1
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	neuropeptide F-like receptor	0.0025	0.9917	1
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Onchocerca volvulus		0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	amine GPCR	0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	amine GPCR	0.0025	0.9917	1
Brugia malayi	Serotonin receptor	0.0025	0.9917	0.9728
Onchocerca volvulus		0.0025	0.9917	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Loa Loa (eye worm)	hypothetical protein	0.0025	0.9917	0.9917
Schistosoma mansoni	myosin xvIII	0.0025	0.9917	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0053 uM	Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay	ChEMBL.	23838381
IC50 (functional)	= 0.95 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: CHEMBL2419647

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 1768079