TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.421 | Formula: C26H17F3N2O2
H donors: 2 H acceptors: 2 LogP: 7.23 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc2c1nc([nH]2)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OC(F)(F)F
InChi: 1S/C26H17F3N2O2/c27-26(28,29)33-21-14-12-19(13-15-21)17-6-4-16(5-7-17)18-8-10-20(11-9-18)25-30-22-2-1-3-23(32)24(22)31-25/h1-15,32H,(H,30,31)
InChiKey: LOIPQNIEQRLUBO-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

No curated genes were found associated with this compound

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
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0134	0.0356	1
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0915	0.2922	0.4157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0062	0.1579
Trypanosoma cruzi	target of rapamycin kinase 3	0.0107	0.0266	0.0721
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.2164	0.7028	0.7054
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0265	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0291	0.8147
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0243	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0265	0.7408
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0915	0.2922	0.4157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0243	0.6753
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0125	0.0125
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0134	0.0356	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0125	0.0123
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0125	0.0125
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0045	0.0062	0.0061
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0904	0.2886	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0152	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0243	0.6753
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0904	0.2886	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.0201	0.5555
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0904	0.2886	0.4105
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0107	0.0266	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0152	0.4161
Schistosoma mansoni	serine/threonine protein kinase	0.0915	0.2922	0.2921
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0025	0.0025
Giardia lamblia	GTOR	0.0134	0.0356	0.5
Brugia malayi	MH2 domain containing protein	0.0239	0.07	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0002	0.0002
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0076	0.0076
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0904	0.2886	1
Schistosoma mansoni	protein kinase	0.2164	0.7028	0.7028
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.0356	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0243	0.6753
Brugia malayi	hypothetical protein	0.0071	0.0148	0.0147
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0125	0.0123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0243	0.6753
Echinococcus granulosus	Vam6:Vps39 protein	0.0904	0.2886	0.2895
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0125	0.0123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.021	0.5829
Schistosoma mansoni	serine/threonine protein kinase	0.0915	0.2922	0.2921
Echinococcus granulosus	microtubule associated protein 2	0.2063	0.6694	0.6718
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0915	0.2922	0.2932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.0356	1
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.3058	0.9964	1
Echinococcus granulosus	tumor protein p63	0.0341	0.1036	0.1039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0062	0.1579
Brugia malayi	RNA binding protein	0.0064	0.0125	0.0123
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0134	0.0356	0.0355
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0071	0.0148	0.0147
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0175	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0178	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0265	0.7408
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0134	0.0356	0.0504
Schistosoma mansoni	rap gtpase-activating protein	0.0904	0.2886	0.2885
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0915	0.2922	0.2933
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0004	0.0004
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0062	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0153	0.4171
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0904	0.2886	0.2895
Echinococcus multilocularis	tumor protein p63	0.0341	0.1036	0.1473
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0125	0.0125
Brugia malayi	Temporarily assigned gene name protein 59	0.0904	0.2886	0.2885
Loa Loa (eye worm)	hypothetical protein	0.3058	0.9964	1
Schistosoma mansoni	hypothetical protein	0.0071	0.0148	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0904	0.2886	0.2897
Brugia malayi	hypothetical protein	0.0904	0.2886	0.2885
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0175	0.4826
Schistosoma mansoni	hypothetical protein	0.0904	0.2886	0.2885
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0134	0.0356	1
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0148	0.0147
Schistosoma mansoni	protein kinase	0.0915	0.2922	0.2921
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0178	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0243	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0178	0.4901
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0134	0.0356	0.1039
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0915	0.2922	0.2932
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0078	0.0077
Loa Loa (eye worm)	MH2 domain-containing protein	0.0239	0.07	0.0702
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0904	0.2886	0.2885
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0904	0.2886	0.2885
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0125	0.0175
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.0356	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0064	0.0123	0.0215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0062	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0007	0.0007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0033	0.0729
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0134	0.0356	0.0354
Schistosoma mansoni	hypothetical protein	0.0034	0.0025	0.0023
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0134	0.0356	0.1039
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0056	0.0098	0.0125
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0045	0.0062	0.0086
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0265	0.7408
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0076	0.0074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0062	0.1579
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0002	0.0002
Schistosoma mansoni	protein kinase	0.3069	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0134	0.0356	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0904	0.2886	0.2897
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0153	0.4171
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0134	0.0356	1
Echinococcus granulosus	protein kinase	0.2164	0.7028	0.7053
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0076	0.0076
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0125	0.0123
Echinococcus multilocularis		0.2164	0.7028	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0239	0.07	0.0702
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0125	0.0123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0153	0.4171
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0045	0.0062	0.0061
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0045	0.0062	0.0061
Schistosoma mansoni	microtubule-associated protein tau	0.2063	0.6694	0.6694
Toxoplasma gondii	target of rapamycin (TOR), putative	0.01	0.0243	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0125	0.0123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0152	0.4161
Loa Loa (eye worm)	hypothetical protein	0.005	0.0078	0.0079
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0153	0.4171
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0002	0.0002
Brugia malayi	TAR-binding protein	0.0064	0.0125	0.0123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0243	0.6753
Loa Loa (eye worm)	phosphatidylinositol 3	0.0045	0.0062	0.0062
Schistosoma mansoni	vam6/vps39 related	0.0904	0.2886	0.2885
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0915	0.2922	0.2932
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0025	0.0023
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0134	0.0356	0.1039
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0071	0.0148	0.0209
Echinococcus multilocularis	microtubule associated protein 2	0.2063	0.6694	0.9525
Loa Loa (eye worm)	hypothetical protein	0.0904	0.2886	0.2897
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0076	0.0074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0265	0.7408
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0125	0.0123
Onchocerca volvulus		0.0904	0.2886	1
Brugia malayi	Protein kinase domain containing protein	0.0915	0.2922	0.2921
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0107	0.0266	0.0721
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0134	0.0356	0.0354
Loa Loa (eye worm)	phosphatidylinositol 3	0.0134	0.0356	0.0357
Onchocerca volvulus		0.005	0.0078	0.0266
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0915	0.2922	0.4157

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 0.19 uM	Growth inhibition of human A549 cells by SRB assay	ChEMBL.	22361684
GI50 (functional)	= 2.21 uM	Growth inhibition of human MCF7 cells by SRB assay	ChEMBL.	22361684
GI50 (functional)	= 2.27 uM	Growth inhibition of human HOP62 cells by SRB assay	ChEMBL.	22361684
GI50 (functional)	= 2.9 uM	Growth inhibition of human A2780 cells by SRB assay	ChEMBL.	22361684
GI50 (functional)	= 3.31 uM	Growth inhibition of human KB cells by SRB assay	ChEMBL.	22361684
GI50 (functional)	= 3.8 uM	Growth inhibition of human ZR-75-1 cells by SRB assay	ChEMBL.	22361684
GI50 (functional)	= 7.41 uM	Growth inhibition of human PC3 cells by SRB assay	ChEMBL.	22361684
GI50 (functional)	= 8.32 uM	Growth inhibition of human COLO205 cells by SRB assay	ChEMBL.	22361684
GI50 (functional)	= 8.41 uM	Growth inhibition of human SiHa cells by SRB assay	ChEMBL.	22361684

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: CHEMBL1951969

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1611125