TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 574.543 | Formula: C32H23F5N4O
H donors: 0 H acceptors: 1 LogP: 8.34 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc(cc1)N1N=C(CC1c1c(C)nn(c1Oc1cccc(c1)C(F)(F)F)c1ccccc1)c1ccc(cc1)F
InChi: 1S/C32H23F5N4O/c1-20-30(29-19-28(21-10-12-23(33)13-11-21)39-40(29)26-16-14-24(34)15-17-26)31(41(38-20)25-7-3-2-4-8-25)42-27-9-5-6-22(18-27)32(35,36)37/h2-18,29H,19H2,1H3
InChiKey: GFMZMQLQLYPKOD-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
Trypanosoma brucei	beta tubulin	0.0146	0.1801	1
Trypanosoma brucei	alpha tubulin	0.0146	0.1801	1
Brugia malayi	beta-tubulin, identical	0.0146	0.1801	0.1801
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0146	0.1801	0.5
Trypanosoma cruzi	alpha tubulin, putative	0.0146	0.1801	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Plasmodium vivax	tubulin beta chain, putative	0.0146	0.1801	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0436	1	1
Entamoeba histolytica	tubulin gamma chain	0.0146	0.1801	0.5
Entamoeba histolytica	tubulin family protein	0.0146	0.1801	0.5
Plasmodium falciparum	tubulin beta chain	0.0146	0.1801	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0436	1	1
Brugia malayi	Carboxylesterase family protein	0.00714403	0.5	0.5
Loa Loa (eye worm)	tubulin gamma chain	0.0146	0.1801	0.1801
Trichomonas vaginalis	tubulin gamma chain, putative	0.0146	0.1801	1
Giardia lamblia	Alpha-tubulin	0.0146	0.1801	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0146	0.1801	0.5
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0146	0.1801	0.1801
Plasmodium falciparum	tubulin gamma chain	0.0146	0.1801	0.5
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Echinococcus granulosus	acetylcholinesterase	0.0436	1	1
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Trypanosoma brucei	alpha tubulin	0.0146	0.1801	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0146	0.1801	0.5
Trichomonas vaginalis	tubulin, putative	0.0146	0.1801	1
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Giardia lamblia	Gamma tubulin	0.0146	0.1801	0.5
Echinococcus granulosus	acetylcholinesterase	0.0436	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0146	0.1801	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0146	0.1801	1
Loa Loa (eye worm)	hypothetical protein	0.0436	1	1
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Trypanosoma brucei	epsilon tubulin	0.0146	0.1801	1
Trypanosoma cruzi	tubulin gamma chain	0.0146	0.1801	0.5
Plasmodium vivax	tubulin epsilon chain, putative	0.0146	0.1801	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0146	0.1801	1
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0146	0.1801	1
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Brugia malayi	Tubulin alpha chain	0.0146	0.1801	0.1801
Brugia malayi	Tubulin beta-1 chain	0.0146	0.1801	0.1801
Trichomonas vaginalis	tubulin gamma chain, putative	0.0146	0.1801	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0146	0.1801	1
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.00714403	0.5	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.00714403	0.5	0.5
Echinococcus granulosus	acetylcholinesterase	0.00714403	0.5	0.5
Trypanosoma brucei	tubulin gamma chain	0.0146	0.1801	1
Plasmodium vivax	tubulin alpha chain, putative	0.0146	0.1801	0.5
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Plasmodium falciparum	alpha tubulin 2	0.0146	0.1801	0.5
Toxoplasma gondii	beta tubulin	0.0146	0.1801	0.5
Brugia malayi	Tubulin gamma chain	0.0146	0.1801	0.1801
Loa Loa (eye worm)	hypothetical protein	0.00714403	0.5	0.5
Brugia malayi	alpha-tubulin	0.0146	0.1801	0.1801
Loa Loa (eye worm)	tubulin alpha chain	0.0146	0.1801	0.1801
Brugia malayi	tubulin alpha-2 chain	0.0146	0.1801	0.1801
Echinococcus granulosus	carboxylesterase 5A	0.00714403	0.5	0.5
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Giardia lamblia	Beta tubulin	0.0146	0.1801	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0146	0.1801	1
Echinococcus multilocularis	acetylcholinesterase	0.0436	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0146	0.1801	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Giardia lamblia	Alpha-tubulin	0.0146	0.1801	0.5
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Brugia malayi	tubulin alpha chain - mouse	0.0146	0.1801	0.1801
Onchocerca volvulus		0.0083	0	0.5
Toxoplasma gondii	alpha tubulin TUBA1	0.0146	0.1801	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0146	0.1801	0.1801
Trypanosoma brucei	beta tubulin	0.0146	0.1801	1
Giardia lamblia	Beta tubulin	0.0146	0.1801	0.5
Echinococcus multilocularis	acetylcholinesterase	0.00714403	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1801	0.1801
Loa Loa (eye worm)	BEN-1 protein	0.0146	0.1801	0.1801
Loa Loa (eye worm)	acetylcholinesterase 1	0.00714403	0.5	0.5
Trypanosoma brucei	epsilon tubulin	0.0146	0.1801	1
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Giardia lamblia	Beta tubulin	0.0146	0.1801	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0146	0.1801	1
Loa Loa (eye worm)	hypothetical protein	0.0436	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0146	0.1801	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0146	0.1801	0.1801
Trypanosoma brucei	alpha tubulin	0.0146	0.1801	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0436	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0146	0.1801	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0146	0.1801	0.5
Echinococcus multilocularis	acetylcholinesterase	0.00714403	0.5	0.5
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0146	0.1801	1
Leishmania major	epsilon tubulin, putative	0.0146	0.1801	0.5
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0146	0.1801	0.1801
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Brugia malayi	Carboxylesterase family protein	0.0436	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0146	0.1801	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0146	0.1801	1
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Plasmodium vivax	tubulin gamma chain, putative	0.0146	0.1801	0.5
Entamoeba histolytica	tubulin family protein	0.0146	0.1801	0.5
Loa Loa (eye worm)	tubulin beta-4 chain	0.0146	0.1801	0.1801
Trypanosoma cruzi	epsilon tubulin, putative	0.0146	0.1801	0.5
Loa Loa (eye worm)	tubulin alpha chain	0.0146	0.1801	0.1801
Loa Loa (eye worm)	beta-tubulin	0.0146	0.1801	0.1801
Trypanosoma brucei	epsilon tubulin	0.0146	0.1801	1
Loa Loa (eye worm)	carboxylesterase	0.0436	1	1
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0146	0.1801	0.5
Brugia malayi	Carboxylesterase family protein	0.00714403	0.5	0.5
Trypanosoma brucei	beta tubulin	0.0146	0.1801	1
Loa Loa (eye worm)	tubulin beta chain	0.0146	0.1801	0.1801
Trichomonas vaginalis	tubulin beta chain, putative	0.0146	0.1801	1
Trypanosoma brucei	beta tubulin	0.0146	0.1801	1
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Leishmania major	gamma-tubulin	0.0146	0.1801	0.5
Toxoplasma gondii	alpha-tubulin I, putative	0.0146	0.1801	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0146	0.1801	0.1801
Echinococcus multilocularis	carboxylesterase 5A	0.0436	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0436	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0146	0.1801	0.1801
Plasmodium falciparum	alpha tubulin 1	0.0146	0.1801	0.5
Trypanosoma brucei	alpha tubulin	0.0146	0.1801	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0146	0.1801	0.5
Loa Loa (eye worm)	carboxylesterase	0.00714403	0.5	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0146	0.1801	0.1801
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Trypanosoma brucei	beta tubulin	0.0146	0.1801	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0146	0.1801	1
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Leishmania major	alpha tubulin	0.0146	0.1801	0.5
Echinococcus granulosus	acetylcholinesterase	0.00714403	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.00714403	0.5	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Leishmania major	beta tubulin	0.0146	0.1801	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0146	0.1801	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0146	0.1801	1
Plasmodium falciparum	tubulin epsilon chain, putative	0.0146	0.1801	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0146	0.1801	0.1801

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.034 ug ml-1	Antimalarial activity against chloroquine ane quinine-sensitive ring stage of Plasmodium falciparum assessed as inhibition of parasite growth after 48 hrs	ChEMBL.	25016227
Inhibition (functional)	= 90 %	Antituberculosis activity against Mycobacterium tuberculosis H37Rv assessed as inhibition of colony formation at 250 ug/ml after 4 weeks of incubation	ChEMBL.	25016227
MIC (functional)	= 200 ug ml-1	Antimicrobial activity against Escherichia coli MTCC 443 assessed as absence of visible growth after 24 to 48 hrs by broth micro dilution method	ChEMBL.	25016227
MIC (functional)	= 1000 ug ml-1	Antimicrobial activity against Candida albicans MTCC 227 assessed as absence of visible growth after 24 to 48 hrs by broth micro dilution method	ChEMBL.	25016227

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	25016227

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: CHEMBL3317536

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 921892