TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.394 | Formula: C23H17F4N3O
H donors: 0 H acceptors: 2 LogP: 4.56 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(C(=O)c1cccc2c1nc(n2Cc1c(F)cccc1F)c1c(F)cccc1F)C
InChi: 1S/C23H17F4N3O/c1-29(2)23(31)13-6-3-11-19-21(13)28-22(20-17(26)9-5-10-18(20)27)30(19)12-14-15(24)7-4-8-16(14)25/h3-11H,12H2,1-2H3
InChiKey: MGDXFZFVPIFVLI-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	0.0052	0.0092	0.2269
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0091	0.0405	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0057	0.0138	0.1478
Echinococcus multilocularis	serine protein kinase ATM	0.0052	0.0092	0.0092
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0341	0.2369	1
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0138	0.3411
Trypanosoma cruzi	hypothetical protein, conserved	0.0459	0.3294	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.006	0.016	0.016
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.006	0.016	0.3947
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0091	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0052	0.0092	0.0388
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Loa Loa (eye worm)	MBCTL1	0.006	0.016	0.0675
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0091	0.0405	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Brugia malayi	mbt repeat family protein	0.0053	0.0102	0.2527
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0091	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0138	0.0583
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0057	0.0138	0.3411
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0091	0.0405	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Echinococcus multilocularis	snurportin 1	0.0341	0.2369	0.2369
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Echinococcus granulosus	polycomb protein SCMH1	0.0053	0.0102	0.0102
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0053	0.0102	0.0432
Echinococcus granulosus	SAM and MBT domain containing protein	0.0053	0.0102	0.0102
Loa Loa (eye worm)	hypothetical protein	0.006	0.016	0.0675
Schistosoma mansoni	hypothetical protein	0.0341	0.2369	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0209	0.1325	0.1325
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0091	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0092	0.0388
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.006	0.016	0.016
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0091	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0209	0.1325	0.1325
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.006	0.016	0.016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0091	0.0405	1
Onchocerca volvulus		0.0053	0.0102	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.0102	0.0432
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0091	0.0405	1
Schistosoma mansoni	hypothetical protein	0.0322	0.2214	0.9343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Trypanosoma cruzi	target of rapamycin kinase 3	0.0091	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0052	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0091	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0102	0.0432
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0053	0.0102	0.0102
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0053	0.0102	0.5
Giardia lamblia	GTOR	0.0091	0.0405	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0052	0.0092	0.0388
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.0102	0.0432
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0092	0.2269
Brugia malayi	mbt repeat family protein	0.0053	0.0102	0.2527
Loa Loa (eye worm)	phosphatidylinositol 3	0.0091	0.0405	0.171
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0092	0.2269
Loa Loa (eye worm)	phosphatidylinositol 3	0.0091	0.0405	0.171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Echinococcus granulosus	snurportin 1	0.0341	0.2369	0.2369
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0091	0.0405	1
Echinococcus granulosus	serine protein kinase ATM	0.0052	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0057	0.0138	0.1478
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0091	0.0405	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0091	0.0405	1
Loa Loa (eye worm)	mbt repeat family protein	0.0053	0.0102	0.0432
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0091	0.0405	0.171
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0052	0.0092	0.0092
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0091	0.0405	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0091	0.0405	0.0978
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0091	0.0405	0.0978
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.006	0.016	0.016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Schistosoma mansoni	myelin transcription factor 1 myt1	0.006	0.016	0.0675
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1313	1	1
Brugia malayi	RNA, U transporter 1	0.0091	0.0401	0.9903
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0091	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0091	0.0405	0.171
Leishmania major	hypothetical protein, conserved	0.0477	0.3432	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0053	0.0102	0.0102
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0405	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Antiviral activity against HIV1 infected CEM cells	ChEMBL.	17663538
IC50 (binding)		Inhibition of HIV1 NL4-3 reverse transcriptase	ChEMBL.	17663538
IC50 (binding)	0	Inhibition of HIV1 NL4-3 reverse transcriptase	ChEMBL.	17663538
TC50 (ADMET)	= 80.1 uM	Toxicity against CEM cells	ChEMBL.	17663538
TC50 (ADMET)	= 80.1 uM	Toxicity against CEM cells	ChEMBL.	17663538

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: CHEMBL397900

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 433030