TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 538.529 | Formula: C29H23FN6O4
H donors: 2 H acceptors: 5 LogP: 3.24 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C1CC1)Nc1cn2c(n1)ccc(n2)Oc1ccc(cc1F)NC(=O)c1c(C)ccn(c1=O)c1ccccc1
InChi: 1S/C29H23FN6O4/c1-17-13-14-35(20-5-3-2-4-6-20)29(39)26(17)28(38)31-19-9-10-22(21(30)15-19)40-25-12-11-24-32-23(16-36(24)34-25)33-27(37)18-7-8-18/h2-6,9-16,18H,7-8H2,1H3,(H,31,38)(H,33,37)
InChiKey: GLHCZNFHZBSVML-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	kinase insert domain receptor	Starlite/ChEMBL	References
Homo sapiens	MET proto-oncogene, receptor tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320

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	Nuclear hormone receptor family member nhr-25	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0131	0.0131
Brugia malayi	nuclear receptor NHR-88	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0633	0.0633
Brugia malayi	nuclear receptor RXR	0.0106	0.5069	0.5069
Loa Loa (eye worm)	DR-78	0.0095	0.4477	0.4477
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0095	0.4477	0.4477
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Schistosoma mansoni	zinc finger protein	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0106	0.5069	0.5069
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0201	1	1
Echinococcus granulosus	Immunoglobulin	0.0011	0.0131	0.0131
Brugia malayi	Nuclear hormone receptor-like 1	0.0106	0.5069	0.5069
Echinococcus granulosus	twitchin	0.0014	0.0281	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Brugia malayi	nuclear receptor RXR	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0106	0.5069	0.5069
Brugia malayi	Fibronectin type III domain containing protein	0.0011	0.0131	0.0131
Brugia malayi	Nuclear hormone receptor E75	0.0095	0.4477	0.4477
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0095	0.4477	0.4477
Brugia malayi	conserved hypotetical protein	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0131	0.0131
Schistosoma mansoni	nuclear hormone receptor	0.0201	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0201	1	1
Onchocerca volvulus		0.0021	0.0633	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0472	0.0472
Brugia malayi	orphan nuclear receptor NR2E1	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0201	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0201	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0106	0.5069	0.5069
Brugia malayi	Nuclear hormone receptor E75	0.0095	0.4477	0.4477
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0201	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.5069	0.5069
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0106	0.5069	0.5069
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Brugia malayi	photoreceptor-specific nuclear receptor	0.0201	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0201	1	1
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0131	0.0131
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0201	1	1
Onchocerca volvulus		0.0167	0.8231	0.8231
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0201	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0095	0.4477	0.4477
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0201	1	1
Echinococcus multilocularis	roundabout 2	0.0018	0.0472	0.0472
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0106	0.5069	0.5069
Echinococcus granulosus	nuclear receptor nhr 48	0.0095	0.4477	0.4477
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0201	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0095	0.4477	0.4477
Schistosoma mansoni	nuclear receptor nhr-48	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0201	1	1
Schistosoma mansoni	plexin	0.0021	0.0633	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0179	0.0179
Loa Loa (eye worm)	nuclear hormone receptor	0.0095	0.4477	0.4477
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0106	0.5069	0.5069
Schistosoma mansoni	hypothetical protein	0.0012	0.0179	0.0179
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0201	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0201	1	1
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.0131	0.0131
Brugia malayi	nuclear receptor NHR-67	0.0095	0.4477	0.4477
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0095	0.4477	0.4477
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0201	1	1
Loa Loa (eye worm)	plexin A	0.0025	0.0832	0.0832
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0201	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0095	0.4477	0.4477
Brugia malayi	plexin A	0.0025	0.0832	0.0832
Onchocerca volvulus	Bile acid receptor homolog	0.0201	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0095	0.4477	0.4477
Schistosoma mansoni	nephrin	0.0014	0.0281	0.0281
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0201	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0201	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0201	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0201	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0201	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0201	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0201	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0095	0.4477	0.4477
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0201	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0095	0.4477	0.4477
Brugia malayi	hypothetical protein	0.0095	0.4477	0.4477
Brugia malayi	nuclear hormone receptor	0.0095	0.4477	0.4477
Schistosoma mansoni	retinoic acid receptor RXR	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0131	0.0131
Schistosoma mansoni	nuclear receptor	0.0095	0.4477	0.4477
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0201	1	1
Echinococcus granulosus	roundabout 2	0.0018	0.0472	0.0472
Brugia malayi	steroid hormone receptor	0.0201	1	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0184	0.9114	0.9114
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0201	1	1
Schistosoma mansoni	nuclear receptor	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0095	0.4477	0.4477
Echinococcus multilocularis	plexin a4	0.0025	0.0832	0.0832
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0131	0.0131
Onchocerca volvulus		0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0131	0.0131
Onchocerca volvulus		0.0201	1	1
Brugia malayi	nuclear receptor NHR-88	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Echinococcus multilocularis	ecdysone induced protein 78C	0.0201	1	1
Brugia malayi	hypothetical protein	0.0011	0.0131	0.0131
Brugia malayi	hypothetical protein	0.0106	0.5069	0.5069
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0184	0.9114	0.9114
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.0131	0.0131
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0201	1	1
Echinococcus granulosus	defective proboscis extension response	0.0011	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0472	0.0472
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0095	0.4477	0.4477
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0131	0.0131
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0201	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0201	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0201	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0131	0.0131
Echinococcus granulosus	neuroglian	0.0014	0.0281	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0131	0.0131
Schistosoma mansoni	RAR-like nuclear receptor	0.0201	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0201	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0201	1	1
Brugia malayi	ecdysone receptor	0.0095	0.4477	0.4477
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0095	0.4477	0.4477
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0095	0.4477	0.4477
Schistosoma mansoni	nuclear hormone receptor	0.0095	0.4477	0.4477
Brugia malayi	nuclear hormone receptor	0.0201	1	1
Brugia malayi	tailless protein	0.0095	0.4477	0.4477
Brugia malayi	Nuclear hormone receptor-like 1	0.0106	0.5069	0.5069
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.5069	0.5069
Brugia malayi	hypothetical protein	0.0106	0.5069	0.5069
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0322	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0201	1	1
Brugia malayi	hypothetical protein	0.0095	0.4477	0.4477
Schistosoma mansoni	coup transcription factor	0.0201	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0201	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0201	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0201	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0201	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0095	0.4477	0.4477
Echinococcus multilocularis	FTZ F1 alpha	0.0201	1	1
Echinococcus granulosus	plexin a4	0.0025	0.0832	0.0832
Echinococcus multilocularis	neuroglian	0.0014	0.0281	0.0281
Schistosoma mansoni	plexin	0.0012	0.0179	0.0179
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0095	0.4477	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4477	0.4477
Onchocerca volvulus		0.0095	0.4477	0.4477
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0095	0.4477	0.4477
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0106	0.5069	0.5069
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0201	1	1
Onchocerca volvulus	Tyrosine kinase homolog	0.0172	0.8487	0.8487
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0201	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0201	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0201	1	1
Brugia malayi	Plexin repeat family protein	0.0021	0.0633	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0106	0.5069	0.5069
Echinococcus multilocularis	nuclear receptor nhr 48	0.0095	0.4477	0.4477
Schistosoma mansoni	cell adhesion molecule	0.0015	0.0322	0.0322
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0201	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0201	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0322	0.0322
Schistosoma mansoni	thyroid hormone receptor	0.0201	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0201	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.8 nM	Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay	ChEMBL.	24216091
IC50 (binding)	= 5.2 nM	Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measured after 20 mins by AlphaScreen assay	ChEMBL.	24216091
IC50 (binding)	= 9 nM	Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay	ChEMBL.	24216091
IC50 (binding)	= 9.7 nM	Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay	ChEMBL.	24216091
IC50 (functional)	= 210 nM	Cytotoxicity against VEGF-stimulated HUVEC assessed as growth inhibition after 120 hrs by CCK-8 assay	ChEMBL.	24216091
IC50 (binding)	> 10000 nM	Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay	ChEMBL.	24216091
IC50 (binding)	> 10000 nM	Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay	ChEMBL.	24216091

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	24216091

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: CHEMBL3093584

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 1829967