TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 520.509 | Formula: C26H23F3N8O
H donors: 2 H acceptors: 4 LogP: 5.43 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CN(N=Nc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)C
InChi: 1S/C26H23F3N8O/c1-16-6-8-19(14-23(16)34-25-31-12-10-21(33-25)18-5-4-11-30-15-18)32-24(38)17-7-9-22(35-36-37(2)3)20(13-17)26(27,28)29/h4-15H,1-3H3,(H,32,38)(H,31,33,34)
InChiKey: MESVMZQNJJNYHC-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	ABL proto-oncogene 1, non-receptor tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase ABL1, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Brugia malayi	Tyrosine-protein kinase abl-1	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	TK/ABL protein kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase Abl	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus granulosus	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131234	All targets in OG5_131234

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	nuclear receptor nhr-48	0.006	0.2159	0.2192
Brugia malayi	Steroid receptor seven-up type 2	0.0128	0.4904	0.8244
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0128	0.4904	0.8244
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Echinococcus multilocularis	FTZ F1 alpha	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0128	0.4904	0.4904
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0103	0.3904	0.3904
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0041	0.0041
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.006	0.2159	0.2159
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.2159	0.2159
Brugia malayi	tailless protein	0.006	0.2159	0.363
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0008	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0128	0.4904	0.8244
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0128	0.4904	0.8244
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.006	0.2159	0.2159
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0128	0.4904	0.8244
Brugia malayi	Nuclear hormone receptor-like 1	0.0128	0.4904	0.8244
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.006	0.2159	0.2159
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0128	0.4904	0.4904
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Brugia malayi	Tyrosine-protein kinase abl-1	0.0103	0.3904	0.6563
Brugia malayi	Nuclear hormone receptor-like 1	0.0068	0.2453	0.4124
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0128	0.4904	0.8244
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0128	0.4904	0.4904
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.006	0.2159	0.2159
Schistosoma mansoni	thyroid hormone receptor	0.0128	0.4904	0.4977
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0128	0.4904	0.4904
Brugia malayi	nuclear receptor RXR	0.0068	0.2453	0.4124
Brugia malayi	nuclear hormone receptor family member nhr-6	0.006	0.2159	0.363
Loa Loa (eye worm)	hypothetical protein	0.0128	0.4904	0.4904
Schistosoma mansoni	tyrosine kinase	0.025	0.9853	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0041	0.0041
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0008	0.0041	0.0041
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0128	0.4904	0.4904
Schistosoma mansoni	tyrosine kinase	0.0008	0.0041	0.0042
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.2159	0.2159
Brugia malayi	SRC-1	0.0008	0.0041	0.007
Brugia malayi	photoreceptor-specific nuclear receptor	0.0128	0.4904	0.8244
Brugia malayi	hypothetical protein	0.006	0.2159	0.363
Onchocerca volvulus	Bile acid receptor homolog	0.0128	0.4904	1
Onchocerca volvulus		0.0128	0.4904	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0128	0.4904	0.4977
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0128	0.4904	0.4977
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2453	0.2453
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0068	0.2453	0.2453
Brugia malayi	orphan nuclear receptor NR2E1	0.006	0.2159	0.363
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0128	0.4904	0.8244
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0068	0.2453	0.2453
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0008	0.0041	0.0041
Brugia malayi	hypothetical protein	0.0068	0.2453	0.4124
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.006	0.2159	0.2192
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0008	0.0041	0.0041
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.006	0.2159	0.2159
Schistosoma mansoni	retinoic acid receptor RXR	0.0128	0.4904	0.4977
Echinococcus granulosus	ecdysone induced protein 78C	0.0128	0.4904	0.4904
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0008	0.0041	0.0041
Schistosoma mansoni	nuclear hormone receptor	0.0128	0.4904	0.4977
Schistosoma mansoni	tyrosine kinase	0.0008	0.0041	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0128	0.4904	0.4904
Brugia malayi	nuclear hormone receptor	0.0128	0.4904	0.8244
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0128	0.4904	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0041	0.0041
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0128	0.4904	0.4904
Onchocerca volvulus	Protein ultraspiracle homolog	0.0128	0.4904	1
Echinococcus multilocularis	c src tyrosine kinase	0.0008	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor E75	0.006	0.2159	0.363
Echinococcus granulosus	thyroid hormone receptor alpha	0.006	0.2159	0.2159
Loa Loa (eye worm)	hypothetical protein	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0008	0.0041	0.0041
Echinococcus granulosus	FTZ F1 alpha	0.0128	0.4904	0.4904
Brugia malayi	ecdysone receptor	0.006	0.2159	0.363
Brugia malayi	Nuclear hormone receptor E75	0.006	0.2159	0.363
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0128	0.4904	0.4904
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0128	0.4904	0.8244
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0008	0.0041	0.0041
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0068	0.2453	0.249
Brugia malayi	nuclear hormone receptor family member odr-7	0.006	0.2159	0.363
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.006	0.2159	0.363
Schistosoma mansoni	nuclear receptor	0.006	0.2159	0.2192
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3613	0.3613
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0128	0.4904	0.4977
Schistosoma mansoni	thyroid hormone receptor	0.0128	0.4904	0.4977
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0008	0.0041	0.0041
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0128	0.4904	0.4904
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0128	0.4904	0.4904
Brugia malayi	steroid hormone receptor	0.0128	0.4904	0.8244
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0128	0.4904	0.8244
Loa Loa (eye worm)	nuclear receptor NHR-67	0.006	0.2159	0.2159
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Schistosoma mansoni	zinc finger protein	0.006	0.2159	0.2192
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2453	0.2453
Brugia malayi	nuclear receptor NHR-67	0.006	0.2159	0.363
Brugia malayi	nuclear hormone receptor	0.006	0.2159	0.363
Schistosoma mansoni	tyrosine kinase	0.0008	0.0041	0.0042
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0008	0.0041	0.0041
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0128	0.4904	0.4904
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.006	0.2159	0.2159
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0008	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor-like 1	0.0068	0.2453	0.4124
Echinococcus multilocularis	ecdysone induced protein 78C	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Loa Loa (eye worm)	DR-78	0.006	0.2159	0.2159
Brugia malayi	ecdysteroid receptor	0.0128	0.4904	0.8244
Schistosoma mansoni	nuclear hormone receptor	0.006	0.2159	0.2192
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0128	0.4904	0.8244
Loa Loa (eye worm)	nuclear hormone receptor	0.006	0.2159	0.2159
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Loa Loa (eye worm)	hypothetical protein	0.0128	0.4904	0.4904
Schistosoma mansoni	nuclear receptor	0.006	0.2159	0.2192
Loa Loa (eye worm)	SRC-1	0.0008	0.0041	0.0041
Brugia malayi	nuclear receptor RXR	0.006	0.2159	0.363
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.006	0.2159	0.2192
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0128	0.4904	0.8244
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0041	0.0041
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0041	0.0041
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0128	0.4904	0.4904
Schistosoma mansoni	coup transcription factor	0.0128	0.4904	0.4977
Loa Loa (eye worm)	steroid hormone receptor	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2453	0.2453
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0008	0.0041	0.0041
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0128	0.4904	0.4904
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0128	0.4904	0.8244
Schistosoma mansoni	tyrosine kinase	0.0008	0.0041	0.0042
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0128	0.4904	0.4977
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2453	0.2453
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0008	0.0041	0.0042
Echinococcus granulosus	c src tyrosine kinase	0.0008	0.0041	0.0041
Schistosoma mansoni	RAR-like nuclear receptor	0.0128	0.4904	0.4977
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Brugia malayi	hypothetical protein	0.006	0.2159	0.363
Brugia malayi	hypothetical protein	0.0068	0.2453	0.4124
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0008	0.0041	0.0041
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0128	0.4904	0.4977
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0068	0.2453	0.2453
Echinococcus granulosus	nuclear receptor nhr 48	0.006	0.2159	0.2159
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0128	0.4904	0.4977
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0128	0.4904	0.8244
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0128	0.4904	0.8244
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0008	0.0041	0.0041
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0128	0.4904	0.4904
Brugia malayi	nuclear receptor NHR-88	0.006	0.2159	0.363
Loa Loa (eye worm)	TK/ABL protein kinase	0.0254	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.006	0.2159	0.2159
Echinococcus multilocularis	nuclear receptor nhr 48	0.006	0.2159	0.2159
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0254	1	1
Schistosoma mansoni	nuclear hormone receptor	0.006	0.2159	0.2192
Brugia malayi	nuclear receptor NHR-88	0.0128	0.4904	0.8244
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.006	0.2159	0.2159
Brugia malayi	Tyrosine-protein kinase abl-1	0.0154	0.5948	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0068	0.2453	0.249
Brugia malayi	conserved hypotetical protein	0.006	0.2159	0.363
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0128	0.4904	0.4904
Echinococcus granulosus	Nuclear hormone receptor HR96	0.006	0.2159	0.2159
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0128	0.4904	0.4904
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2453	0.2453
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0128	0.4904	0.4977
Loa Loa (eye worm)	hypothetical protein	0.0128	0.4904	0.4904

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.018 uM	Inhibition of c-Abl	ChEMBL.	17572088
IC50 (binding)	= 0.018 uM	Inhibition of c-Abl	ChEMBL.	17572088
IC50 (functional)	= 0.052 uM	Cytotoxicity against K562 cells by MTT assay	ChEMBL.	17572088
IC50 (functional)	= 0.052 uM	Cytotoxicity against K562 cells by MTT assay	ChEMBL.	17572088

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17572088

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: CHEMBL230178

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 429297