TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.52 | Formula: C28H26F3N3O2
H donors: 2 H acceptors: 1 LogP: 6.77 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: FC(c1cccc(c1)Cc1ccc2c(c1)nccc2NCCCNCc1ccc2c(c1)OCO2)(F)F
InChi: 1S/C28H26F3N3O2/c29-28(30,31)22-4-1-3-19(14-22)13-20-5-7-23-24(9-12-34-25(23)15-20)33-11-2-10-32-17-21-6-8-26-27(16-21)36-18-35-26/h1,3-9,12,14-16,32H,2,10-11,13,17-18H2,(H,33,34)
InChiKey: AFURBDSOYBXGGC-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0554	0.1893
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0586	0.0511
Onchocerca volvulus		0.0071	0.0586	0.1731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0852	0.2913
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0096	0.0018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0054	0.0377	0.1287
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.013	0.008
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0092	0.0852	0.078
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0073	0.0615	0.6934
Brugia malayi	beta-lactamase family protein	0.0071	0.0586	0.0784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0078	0.0267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0444	0.1516
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0586	0.2001
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0586	0.0784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0384	0.1311
Brugia malayi	Pre-SET motif family protein	0.0224	0.2533	0.3791
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0614	0.2098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0316	0.1081
Schistosoma mansoni	tar DNA-binding protein	0.0542	0.6554	0.6527
Schistosoma mansoni	tar DNA-binding protein	0.0542	0.6554	0.6527
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0542	0.6554	1
Brugia malayi	beta-lactamase family protein	0.0071	0.0586	0.0784
Echinococcus granulosus	beta LACTamase domain containing family member	0.0071	0.0586	0.0511
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0092	0.0852	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0586	0.2001
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0096	0.0018
Onchocerca volvulus		0.0255	0.2926	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0092	0.0852	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0071	0.0586	0.0784
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0586	0.0784
Mycobacterium ulcerans	lipase LipD	0.0071	0.0586	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0384	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0096	0.0027
Brugia malayi	TAR-binding protein	0.0542	0.6554	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0092	0.0852	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0586	0.0784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0614	0.2098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0614	0.2098
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0071	0.0586	0.0784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0078	0.0267
Toxoplasma gondii	ABC1 family protein	0.0071	0.0586	1
Mycobacterium ulcerans	hypothetical protein	0.0071	0.0586	0.5
Brugia malayi	MH2 domain containing protein	0.0263	0.3021	0.4545
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0384	0.1311
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0315	0.1078
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0453	0.5425	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0092	0.0852	0.1196
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0092	0.0852	0.1196
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0096	0.0018
Trypanosoma brucei	hypothetical protein, conserved	0.0071	0.0586	0.6554
Echinococcus multilocularis	tar DNA binding protein	0.0542	0.6554	0.6527
Trypanosoma cruzi	target of rapamycin kinase 3	0.0073	0.0615	0.6934
Giardia lamblia	GTOR	0.0092	0.0852	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0852	0.2913
Loa Loa (eye worm)	hypothetical protein	0.0035	0.013	0.008
Trichomonas vaginalis	esterase, putative	0.0071	0.0586	0.2001
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0334	0.0396
Onchocerca volvulus		0.0071	0.0586	0.1731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0852	0.2913
Echinococcus granulosus	tar DNA binding protein	0.0542	0.6554	0.6527
Brugia malayi	beta-lactamase	0.0071	0.0586	0.0784
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0096	0.0018
Onchocerca volvulus		0.0051	0.0329	0.0826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0554	0.1893
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.0682	0.2331
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0334	0.0396
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0068	0.0554	0.9352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0614	0.2098
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0092	0.0852	1
Schistosoma mansoni	hypothetical protein	0.0035	0.013	0.0052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0315	0.1078
Brugia malayi	RNA recognition motif domain containing protein	0.0542	0.6554	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0316	0.1081
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0073	0.0615	0.6934
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0038	0.0171	0.1204
Loa Loa (eye worm)	beta-lactamase	0.0071	0.0586	0.0784
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.0586	0.6554
Loa Loa (eye worm)	RNA binding protein	0.0542	0.6554	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0586	0.2001
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0092	0.0852	1
Mycobacterium leprae	Probable lipase LipE	0.0071	0.0586	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0081	0.0002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0554	0.1893
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0092	0.0852	0.5
Echinococcus granulosus	tumor protein p63	0.0346	0.4073	0.4026
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0586	0.0511
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0586	0.2001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0078	0.0267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0316	0.1081
Plasmodium vivax	hypothetical protein, conserved	0.0071	0.0586	1
Mycobacterium leprae	conserved hypothetical protein	0.0071	0.0586	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.0329	0.0253
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0614	0.2098
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0071	0.0586	0.0511
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0096	0.0018
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0092	0.0852	0.078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0315	0.1078
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0586	0.0784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0554	0.1893
Onchocerca volvulus		0.0071	0.0586	0.1731
Echinococcus multilocularis	tumor protein p63	0.0346	0.4073	0.4026
Schistosoma mansoni	tar DNA-binding protein	0.0542	0.6554	0.6527
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0071	0.0586	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0224	0.2533	0.3791
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0092	0.0852	0.078
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0334	0.0396
Loa Loa (eye worm)	TAR-binding protein	0.0542	0.6554	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0092	0.0852	1
Trichomonas vaginalis	set domain proteins, putative	0.0255	0.2926	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.0586	0.6554
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0334	0.0396
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0554	0.1893
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0586	0.0784
Schistosoma mansoni	microtubule-associated protein tau	0.0813	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0469	0.1602
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0054	0.0377	0.1287
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0078	0.0267
Loa Loa (eye worm)	transcription factor SMAD2	0.0263	0.3021	0.4545
Echinococcus multilocularis	microtubule associated protein 2	0.0813	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0316	0.1081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0554	0.1893
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0554	0.1893
Mycobacterium ulcerans	beta-lactamase	0.0071	0.0586	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0542	0.6554	0.6527
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0043	0.0238	0.207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0078	0.0267
Brugia malayi	Pre-SET motif family protein	0.0032	0.0096	0.0027
Leishmania major	hypothetical protein, conserved	0.0071	0.0586	0.6554
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0586	0.2001
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0096	0.0018
Schistosoma mansoni	tar DNA-binding protein	0.0542	0.6554	0.6527
Brugia malayi	RNA binding protein	0.0542	0.6554	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0092	0.0852	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0071	0.0586	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0263	0.3021	0.4545
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0329	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0586	0.0784
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0096	0.0018

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.039 uM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in human erythrocytes assessed as reduction in parasitemia after 72 hrs by spectrophotometry	ChEMBL.	21910466
EC50 (ADMET)	= 2.2 uM	Cytotoxicity against human HepG2 cells assessed as intracellular ATP level after 72 hrs by Celltiter-Glo luminescent assay	ChEMBL.	21910466
Ratio EC50 (functional)	= 33.5	Ratio of EC50 for chloroquine-resistant Plasmodium falciparum K1 infected in human erythrocytes to EC50 for chloroquine-sensitive Plasmodium falciparum 3D7 infected in human erythrocytes	ChEMBL.	21910466

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21910466
Plasmodium falciparum	ChEMBL23	21910466

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: CHEMBL1834992

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 1137722