TDR Targets

Basic information

Technical information

TDR Targets ID: 1457842
Name: MLS000877365
MW: 514.501 | Formula: C29H23FN2O6
H donors: 0 H acceptors: 2 LogP: 4.33 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc2c(c1)C(=O)C1(C3(O2)CCN(CC3)C(=O)c2ccc3c(c2)OCO3)ON=C(C1)c1ccccc1
InChi: 1S/C29H23FN2O6/c30-20-7-9-23-21(15-20)26(33)29(16-22(31-38-29)18-4-2-1-3-5-18)28(37-23)10-12-32(13-11-28)27(34)19-6-8-24-25(14-19)36-17-35-24/h1-9,14-15H,10-13,16-17H2
InChiKey: TZVFUFRCUOACND-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

SMR000451100

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATM serine/threonine kinase	Starlite/ChEMBL	No references
Candida albicans	Major Facilitator Transporter	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	similar to putative phosphatidylinositol kinase involved in telomere length regulation	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128955	All targets in OG5_128955
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma japonicum	IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing	Get druggable targets OG5_128955	All targets in OG5_128955
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania major	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania donovani	phosphatidylinositol 3-kinase-like protein	Get druggable targets OG5_128955	All targets in OG5_128955
Toxoplasma gondii	FATC domain-containing protein	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_128955	All targets in OG5_128955
Candida albicans	identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania mexicana	phosphatidylinositol 3-kinase-like protein	Get druggable targets OG5_128955	All targets in OG5_128955
Candida albicans	Major Facilitator Transporter	Get druggable targets OG5_133773	All targets in OG5_133773
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Candida albicans	Major Facilitator Transporter	Get druggable targets OG5_133773	All targets in OG5_133773
Echinococcus granulosus	serine protein kinase ATM	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania infantum	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma japonicum	ko:K04728 ataxia telangectasia mutated family protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Neospora caninum	phosphatidylinositol 3- and 4-kinase domain- containing protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Echinococcus multilocularis	serine protein kinase ATM	Get druggable targets OG5_128955	All targets in OG5_128955
Candida albicans	similar to putative phosphatidylinositol kinase involved in telomere length regulation	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania braziliensis	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma brucei gambiense	phosphatidylinositol kinase domain protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955

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	phosphatidylinositol 4-kinase, putative	0.0022	0.5386	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.5386	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0014	0.0796	0.0796
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0796	0.1044
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.003	1	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.5386	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.5386	0.4987
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.5386	0.5386
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.5386	0.5386
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.003	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.003	1	1
Entamoeba histolytica	hypothetical protein	0.003	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0022	0.541	0.541
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.5386	0.5386
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.5386	0.7065
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.5386	0.5386
Echinococcus multilocularis	serine protein kinase ATM	0.003	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.5386	0.5386
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.5386	0.5386
Loa Loa (eye worm)	hypothetical protein	0.0026	0.7623	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.5386	0.5386
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0022	0.541	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.5386	0.7065
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Toxoplasma gondii	FATC domain-containing protein	0.003	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0796	0.0796
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0026	0.7623	0.7623
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.5386	0.4987
Echinococcus granulosus	serine protein kinase ATM	0.003	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Giardia lamblia	GTOR	0.0022	0.5386	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.5386	0.5386
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.5386	0.5386
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.5386	0.5386
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.5386	0.4987
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.5386	0.5386

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	9.254 uM	PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Cherry Pick2 compound set. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1304422

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 1457842