TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 348.377 | Formula: C19H17FN6
H donors: 1 H acceptors: 3 LogP: 3.84 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)Nc1nccc(n1)N(c1ccc2c(c1)nn(c2)C)C
InChi: 1S/C19H17FN6/c1-25-12-13-6-7-16(11-17(13)24-25)26(2)18-8-9-21-19(23-18)22-15-5-3-4-14(20)10-15/h3-12H,1-2H3,(H,21,22,23)
InChiKey: SMJHQKWSZLGTFB-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	platelet-derived growth factor receptor, alpha polypeptide	Starlite/ChEMBL	References
Homo sapiens	v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Immunoglobulin I-set domain containing protein	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
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	Get druggable targets OG5_132967	All targets in OG5_132967
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/KIN16 protein kinase	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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0048	0.0036
Echinococcus granulosus	twitchin	0.0038	0.0011	0.0011
Echinococcus multilocularis	roundabout 2	0.0041	0.0022	0.0011
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0671	0.1833	0.1833
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0048	0.0048
Onchocerca volvulus	Tyrosine kinase homolog	0.0179	0.0417	1
Schistosoma mansoni	nephrin	0.0038	0.0011	0.0011
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0048	0.0048
Brugia malayi	hypothetical protein	0.123	0.3439	0.3408
Schistosoma mansoni	hypothetical protein	0.0186	0.0438	0.0438
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0022	0.0064
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0205	0.0492	0.0447
Brugia malayi	Presenilin spe-4	0.123	0.3439	0.3408
Loa Loa (eye worm)	presenilin spe-4	0.123	0.3439	1
Brugia malayi	Presenilin spe-4	0.123	0.3439	0.3408
Brugia malayi	Presenilin spe-4	0.123	0.3439	0.3408
Echinococcus multilocularis	geminin	0.0186	0.0438	0.0427
Schistosoma mansoni	hypothetical protein	0.0186	0.0438	0.0438
Brugia malayi	Presenilin-like protein At2g29900	0.123	0.3439	0.3408
Echinococcus granulosus	geminin	0.0186	0.0438	0.0438
Echinococcus granulosus	roundabout 2	0.0041	0.0022	0.0022
Brugia malayi	hypothetical protein	0.123	0.3439	0.3408
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0048	0.0048
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0205	0.0492	0.143
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0048	0.0036
Echinococcus granulosus	neuroglian	0.0038	0.0011	0.0011
Brugia malayi	hypothetical protein	0.123	0.3439	0.3408
Toxoplasma gondii	hypothetical protein	0.123	0.3439	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0048	0.0048
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0048	0.0138
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0048	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0022	0.0064

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 93 nM	Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method	ChEMBL.	24456902
IC50 (binding)	= 96 nM	Inhibition of c-KIT tyrosine kinase (unknown origin) after 30 mins by HTRF method	ChEMBL.	24456902
IC50 (binding)	= 140 nM	Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method	ChEMBL.	24456902

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: CHEMBL3114026

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 1832232