TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.456 | Formula: C23H22F2N6O3
H donors: 2 H acceptors: 4 LogP: 3.23 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCn1cc(c2[nH]c3c(n2)ccc(c3)[N+](=O)[O-])c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F
InChi: 1S/C23H22F2N6O3/c1-3-29-11-15(23-27-17-5-4-13(31(33)34)8-18(17)28-23)22(32)14-9-16(24)21(19(25)20(14)29)30-7-6-26-12(2)10-30/h4-5,8-9,11-12,26H,3,6-7,10H2,1-2H3,(H,27,28)
InChiKey: RZZFBQBYOJVYAG-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	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	0.1789
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.2948	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	0.1789
Schistosoma mansoni	carbon catabolite repressor protein	0.0004	0.0125	0.0125
Trichomonas vaginalis	type IV inositol 5-phosphatase, putative	0.0004	0.0125	0.0366
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.2948	1
Echinococcus granulosus	cpg binding protein	0.003	0.4688	0.5784
Entamoeba histolytica	endonuclease/exonuclease/phosphatase family protein	0.0004	0.0125	0.0424
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0651	0.0651
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0936	0.1028
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.8014	0.8014
Schistosoma mansoni	synaptojanin	0.0004	0.0125	0.0125
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.2948	1
Entamoeba histolytica	sphingomyelinase C precursor, putative	0.0004	0.0125	0.0424
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0542	0.1789
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.2948	1
Echinococcus multilocularis	cpg binding protein	0.003	0.4688	0.5784
Entamoeba histolytica	endonuclease/exonuclease/phosphatase family protein	0.0004	0.0125	0.0424
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0651	0.0667
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	0.1789
Trichomonas vaginalis	sphingomyelinase C 2 precursor, putative	0.0004	0.0125	0.0366
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0542	0.1789
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.2948	0.3578
Entamoeba histolytica	inositol polyphosphate-5-phosphatase, putative	0.0004	0.0125	0.0424
Schistosoma mansoni	ap endonuclease	0.002	0.2948	0.2948
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0125	0.0366
Plasmodium falciparum	endonuclease/exonuclease/phosphatase family protein, putative	0.0004	0.0125	0.0424
Schistosoma mansoni	cpg binding protein	0.003	0.4688	0.4688
Trichomonas vaginalis	skeletal muscle/kidney enriched inositol 5-phosphatase, putative	0.0004	0.0125	0.0366
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0651	0.0667
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.8014	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	0.1789
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0125	0.0366
Plasmodium falciparum	exodeoxyribonuclease III, putative	0.0004	0.0125	0.0424
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0651	0.0667
Brugia malayi	CXXC zinc finger family protein	0.0028	0.4403	0.5423
Schistosoma mansoni	neutral sphingomyelinase	0.0004	0.0125	0.0125
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.8014	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.4403	0.5423
Schistosoma mansoni	ocrl type II inositol 5-phosphatase	0.0004	0.0125	0.0125
Schistosoma mansoni	cript-related	0.0004	0.0125	0.0125
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.8014	1
Schistosoma mansoni	synaptojanin	0.0004	0.0125	0.0125
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.2948	1
Schistosoma mansoni	hypothetical protein	0.0004	0.0125	0.0125
Plasmodium falciparum	DNase I-like protein, putative	0.0004	0.0125	0.0424
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.2948	0.3578
Entamoeba histolytica	endonuclease/exonuclease/phosphatase domain containing protein	0.0004	0.0125	0.0424
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.2948	0.3578
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.2948	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.8014	0.8014
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Plasmodium falciparum	carbon catabolite repressor protein 4, putative	0.0004	0.0125	0.0424
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.2948	0.5
Schistosoma mansoni	nocturnin	0.0004	0.0125	0.0125
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.2948	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.8014	1
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0956	0.1053
Entamoeba histolytica	endonuclease/exonuclease/phosphatase family protein	0.0004	0.0125	0.0424
Entamoeba histolytica	endonuclease/exonuclease/phosphatase family protein	0.0004	0.0125	0.0424
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.2948	1
Schistosoma mansoni	ap endonuclease	0.002	0.2948	0.2948
Entamoeba histolytica	endonuclease/exonuclease/phosphatase domain containing protein	0.0004	0.0125	0.0424
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.2948	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Entamoeba histolytica	endonuclease/exonuclease/phosphatase family protein	0.0004	0.0125	0.0424
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	0.1789
Trichomonas vaginalis	Phospholipase C precursor, putative	0.0004	0.0125	0.0366
Schistosoma mansoni	cpg binding protein	0.003	0.4688	0.4688
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0956	0.1053
Onchocerca volvulus		0.0028	0.4403	1
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.2948	0.3578
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.2948	1
Toxoplasma gondii	exonuclease III APE	0.002	0.2948	0.3229
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.8014	1
Schistosoma mansoni	cpg binding protein	0.0028	0.4403	0.4403
Trichomonas vaginalis	ocrl type II inositol 5-phosphatase, putative	0.0004	0.0125	0.0366
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.2948	0.5
Plasmodium falciparum	carbon catabolite repressor protein 4, putative	0.0004	0.0125	0.0424
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0956	0.1053
Trichomonas vaginalis	helicase, putative	0.0006	0.0542	0.1789
Entamoeba histolytica	endonuclease/exonuclease/phosphatase family protein	0.0004	0.0125	0.0424
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	0.1789
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.2948	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0651	0.0667
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.2948	1
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0125	0.0366
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.8014	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0127	0.0127
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.8869	1
Trichomonas vaginalis	type II inositol 5-phosphatase, putative	0.0004	0.0125	0.0366
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.8014	0.8014
Entamoeba histolytica	inositol polyphosphate 5-phosphatase, putative	0.0004	0.0125	0.0424
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	0.1789

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 0.6 uM	Cytotoxicity against human A549 cells expressing wild type p53 after 48 hrs by SRB assay	ChEMBL.	19715319
GI50 (functional)	= 1.4 uM	Cytotoxicity against p53-deficient human HeLa cells after 48 hrs by SRB assay	ChEMBL.	19715319
GI50 (functional)	= 1.5 uM	Cytotoxicity against human HepG2 cells expressing wild type p53 after 48 hrs by SRB assay	ChEMBL.	19715319
GI50 (functional)	= 2.6 uM	Cytotoxicity against human AGS cells expressing wild type p53 after 48 hrs by SRB assay	ChEMBL.	19715319
GI50 (functional)	= 2.6 uM	Cytotoxicity against estrogen receptor-positive human MCF7 cells expressing wild type p53 after 48 hrs by SRB assay	ChEMBL.	19715319
GI50 (functional)	= 4.2 uM	Cytotoxicity against human HT-29 cells expressing p53 mutant after 48 hrs by SRB assay	ChEMBL.	19715319
GI50 (functional)	= 7.9 uM	Cytotoxicity against p53-deficient human PC3 cells after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 1.1 uM	Cytotoxicity against human Bel7402 cells after 48 hrs by MTT assay	ChEMBL.	19715319
IC50 (functional)	= 2.3 uM	Cytotoxicity against human KB cells after 48 hrs by MTT assay	ChEMBL.	19715319
IC50 (functional)	= 2.3 uM	Cytotoxicity against human A2780 cells after 48 hrs by MTT assay	ChEMBL.	19715319
IC50 (functional)	= 2.4 uM	Cytotoxicity against p53-deficient human HeLa cells after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 2.4 uM	Cytotoxicity against human A549 cells expressing wild type p53 after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 4.2 uM	Cytotoxicity against human HepG2 cells expressing wild type p53 after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 4.7 uM	Cytotoxicity against p53-deficient human K562 cells after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 4.9 uM	Cytotoxicity against estrogen receptor-positive human MCF7 cells expressing wild type p53 after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 7.5 uM	Cytotoxicity against human HT-29 cells expressing p53 mutant after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 7.8 uM	Cytotoxicity against human THP1 cells expressing p53 mutant after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 8.2 uM	Cytotoxicity against human AGS cells expressing wild type p53 after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	= 9.6 uM	Cytotoxicity against p53-deficient human PC3 cells after 48 hrs by SRB assay	ChEMBL.	19715319
IC50 (functional)	> 10 uM	Cytotoxicity against human U937 cells expressing p53 mutant after 48 hrs by SRB assay	ChEMBL.	19715319

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19715319

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: CHEMBL558654

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1052863