TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1091.07 | Formula: C60H53FN3O16-
H donors: 8 H acceptors: 13 LogP: 4.96 Rotable bonds: 21
Rule of 5 violations (Lipinski): 4
SMILES: O=C(CCCCCNC(=O)c1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)[O-])NCC#Cc1ccc(cc1)N1C(=O)[C@H]([C@@H]1c1ccc(cc1)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)CC[C@H](c1ccc(cc1)F)O
InChi: 1S/C60H54FN3O16/c61-36-14-9-33(10-15-36)46(67)26-25-44-51(34-11-20-40(21-12-34)78-60-54(71)52(69)53(70)55(80-60)59(76)77)64(57(44)73)37-16-7-32(8-17-37)5-4-28-62-49(68)6-2-1-3-27-63-56(72)35-13-22-41(45(29-35)58(74)75)50-42-23-18-38(65)30-47(42)79-48-31-39(66)19-24-43(48)50/h7-24,29-31,44,46,51-55,60,65,67,69-71H,1-3,6,25-28H2,(H,62,68)(H,63,72)(H,74,75)(H,76,77)/p-1/t44-,46+,51-,52+,53+,54-,55+,60-/m1/s1
InChiKey: BGFUHFRWRJFOTO-KKMRBXIYSA-M

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
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0105	0.0058	0.0058
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0105	0.0058	0.0901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0105	0.0058	0.0901
Trypanosoma cruzi	target of rapamycin kinase 3	0.0547	0.0644	0.1731
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0105	0.0058	0.0901
Loa Loa (eye worm)	phosphatidylinositol 3	0.0105	0.0058	0.0901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0105	0.0058	0.0901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0105	0.0058	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0105	0.0058	0.0901
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.0328	0.4601
Giardia lamblia	GTOR	0.0547	0.0644	1
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0105	0.0058	0.0901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.0328	0.4601
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0547	0.0644	0.1731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0105	0.0058	0.0058
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0105	0.0058	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0547	0.0644	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0207	0.3213
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0323	0.0346	0.0852
Toxoplasma gondii	FATC domain-containing protein	0.0323	0.0346	0.4923
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0105	0.0058	0.0058
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0547	0.0644	1
Brugia malayi	FAT domain containing protein	0.0239	0.0235	0.3646
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0188	0.2219
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0323	0.0346	0.4923
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0547	0.0644	0.1731
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0105	0.0058	0.0901
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0547	0.0644	0.1662
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0105	0.0058	0.0901
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0344	0.0374	0.5399
Schistosoma mansoni	hypothetical protein	0.0105	0.0058	0.0901
Trypanosoma cruzi	hypothetical protein, conserved	0.266	0.3443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.0346	0.4923
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0105	0.0058	0.0058
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Onchocerca volvulus		0.0105	0.0058	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.0328	0.4601
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0105	0.0058	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0547	0.0644	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0547	0.0644	0.0644
Loa Loa (eye worm)	phosphatidylinositol 3	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.7607	1	1
Entamoeba histolytica	hypothetical protein	0.0323	0.0346	0.4923
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0105	0.0058	0.0058
Onchocerca volvulus		0.0105	0.0058	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Schistosoma mansoni	hypothetical protein	0.0239	0.0235	0.3646
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0105	0.0058	0.0058
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0105	0.0058	0.0901
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0309	0.0328	0.0328
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Echinococcus multilocularis	serine protein kinase ATM	0.0323	0.0346	0.0346
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0344	0.0374	0.5399
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0105	0.0058	0.0901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Plasmodium vivax	hypothetical protein, conserved	0.0105	0.0058	0.5
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.012	0.0077	0.0056
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.0328	0.4601
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0547	0.0644	0.0644
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0105	0.0058	0.0058
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0105	0.0058	0.0058
Entamoeba histolytica	protein kinase rad3, putative	0.0309	0.0328	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.0328	0.4601
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0547	0.0644	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0105	0.0058	0.0058
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0105	0.0058	0.5
Loa Loa (eye worm)	hypothetical protein	0.0239	0.0235	0.3646
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0239	0.0235	0.0235
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0547	0.0644	0.1662
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0105	0.0058	0.0901
Loa Loa (eye worm)	phosphatidylinositol 3	0.0105	0.0058	0.0901
Trichomonas vaginalis	conserved hypothetical protein	0.0203	0.0188	0.2219
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0547	0.0644	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0547	0.0644	0.1662
Loa Loa (eye worm)	phosphatidylinositol 3	0.0105	0.0058	0.0901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Mycobacterium leprae	conserved hypothetical protein	0.0105	0.0058	0.5
Echinococcus multilocularis	Zinc finger, PHD finger	0.0105	0.0058	0.0058
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0323	0.0346	0.538
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0058	0.0901
Loa Loa (eye worm)	hypothetical protein	0.0309	0.0328	0.5088
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Echinococcus multilocularis	tumor protein p63	0.0341	0.0371	0.0371
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0309	0.0328	0.0328
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0309	0.0328	0.5088
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0105	0.0058	0.0901
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0547	0.0644	0.1731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0309	0.0328	0.0796
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0547	0.0644	1
Plasmodium vivax	hypothetical protein	0.0105	0.0058	0.5
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0105	0.0058	0.0901
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0105	0.0058	0.0901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0547	0.0644	0.0644
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0547	0.0644	0.1662
Echinococcus granulosus	tumor protein p63	0.0341	0.0371	0.0371
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0547	0.0644	0.0644
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0547	0.0644	1
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0105	0.0058	0.0901
Echinococcus granulosus	serine protein kinase ATM	0.0323	0.0346	0.0346
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0105	0.0058	0.0058
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0239	0.0235	0.0235
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0105	0.0058	0.0901
Leishmania major	hypothetical protein, conserved	0.2765	0.3583	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0105	0.0058	0.0901
Trichomonas vaginalis	conserved hypothetical protein	0.0239	0.0235	0.3017
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0058	0.0901
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0344	0.0374	0.5399
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0323	0.0346	0.538
Loa Loa (eye worm)	phosphatidylinositol 3	0.0547	0.0644	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0105	0.0058	0.5
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0105	0.0058	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0374	0.5399
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.023	1
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0105	0.0058	0.5
Leishmania major	phosphatidylinositol kinase related protein, putative	0.012	0.0077	0.0053
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0309	0.0328	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0105	0.0058	0.0901
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0105	0.0058	0.0058
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0105	0.0058	0.0058
Echinococcus multilocularis		0.0105	0.0058	0.0058
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0309	0.0328	0.5088
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0218	0.0207	0.044
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0547	0.0644	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0547	0.0644	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0547	0.0644	0.1731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.0328	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.0328	0.4601
Loa Loa (eye worm)	hypothetical protein	0.0344	0.0374	0.5813

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 79 %	Percent inhibition of 14[C]cholesterol absorption into plasma using cholesterol absorption assay in rats at the dose of 56 microg/Kg	ChEMBL.	11814786
Inhibition (functional)	= 85 %	Percent inhibition of 14[C]cholesterol absorption into plasma using cholesterol absorption assay in rats at the dose of 30 microg/Kg	ChEMBL.	11814786
Inhibition (functional)	= 88 %	Percent inhibition of 14[C]cholesterol absorption into plasma using cholesterol absorption assay in rats at the dose of 186 microg/Kg	ChEMBL.	11814786

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: 277990

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 401707