TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 747.283 | Formula: C28H22F3I2NO4
H donors: 1 H acceptors: 3 LogP: 6.98 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(cc1)/C=C/C(=O)N1Cc2c(C[C@H]1C(=O)O)cc(c(c2I)OCc1cccc(c1)C(F)(F)F)I
InChi: 1S/C28H22F3I2NO4/c1-16-5-7-17(8-6-16)9-10-24(35)34-14-21-19(13-23(34)27(36)37)12-22(32)26(25(21)33)38-15-18-3-2-4-20(11-18)28(29,30)31/h2-12,23H,13-15H2,1H3,(H,36,37)/b10-9+/t23-/m0/s1
InChiKey: SPYKZDJVVJJOAU-ZUTVHTERSA-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
Schistosoma mansoni	hypothetical protein	0.0083	0.3748	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0149	0.0149
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0022	0.0823	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0823	0.2197
Trichomonas vaginalis	set domain proteins, putative	0.0215	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.23	0.2624
Schistosoma mansoni	hypothetical protein	0.0017	0.0582	0.1554
Onchocerca volvulus		0.0033	0.1367	0.1367
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0582	0.1554
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0149	0.0149
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0022	0.0823	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.2823	1
Toxoplasma gondii	exonuclease III APE	0.0022	0.0823	0.2916
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0582	0.1554
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0026	0.1027	0.274
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0823	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0149	0.0149
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Schistosoma mansoni	hypothetical protein	0.0017	0.0582	0.1554
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0823	0.0939
Echinococcus granulosus	GPCR family 2	0.0017	0.0582	0.1554
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.318	0.8485
Loa Loa (eye worm)	hypothetical protein	0.0036	0.15	0.1711
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1108	0.1264
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0823	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0823	0.0939
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Schistosoma mansoni	ap endonuclease	0.0022	0.0823	0.2197
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.1367	0.1559
Schistosoma mansoni	cpg binding protein	0.0035	0.1457	0.3887
Entamoeba histolytica	hypothetical protein	0.0083	0.3748	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2291	0.2613
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.2291	0.2613
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0189	0.8765	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.23	0.6138
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0823	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0028	0.1108	0.2957
Entamoeba histolytica	hypothetical protein	0.0083	0.3748	1
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0326	0.0372
Echinococcus granulosus	histone lysine methyltransferase setb	0.0028	0.1108	0.2957
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0028	0.1108	0.2957
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.23	0.6138
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.1108	0.2957
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0582	0.1554
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.1108	0.2957
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0582	0.0665
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.23	0.6138
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0823	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.023	0.0614
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.2291	0.2613
Schistosoma mansoni	cpg binding protein	0.0035	0.1457	0.3887
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0149	0.0149
Schistosoma mansoni	hypothetical protein	0.0017	0.0582	0.1554
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0582	0.0665
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.23	0.6138
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0149	0.0149
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0.0823	0.0823
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.023	0.0614
Plasmodium vivax	SET domain protein, putative	0.0028	0.1108	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0022	0.0823	0.2197
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0083	0.3748	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.23	0.6138
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.0823	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.023	0.0614
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0582	0.1554
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.15	0.1711
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.23	0.6138
Schistosoma mansoni	hypothetical protein	0.0017	0.0582	0.1554
Entamoeba histolytica	hypothetical protein	0.0083	0.3748	1
Echinococcus granulosus	cpg binding protein	0.0035	0.1457	0.3887
Schistosoma mansoni	ap endonuclease	0.0022	0.0823	0.2197
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0149	0.0149
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0582	0.0665
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0.0823	0.0823
Brugia malayi	Pre-SET motif family protein	0.0028	0.1108	0.1264
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0582	0.0665
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.023	0.0614
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.23	0.6138
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0083	0.3748	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0823	0.2197
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0149	0.0149
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0823	0.7427
Brugia malayi	Pre-SET motif family protein	0.0189	0.8765	1
Entamoeba histolytica	hypothetical protein	0.0083	0.3748	1
Schistosoma mansoni	hypothetical protein	0.0036	0.15	0.4003
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0582	0.1554
Echinococcus multilocularis	cpg binding protein	0.0035	0.1457	0.3887
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0022	0.0823	1
Onchocerca volvulus		0.0028	0.1108	0.1108
Schistosoma mansoni	transcription factor LCR-F1	0.0083	0.3748	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.032	0.0365
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0326	0.087
Schistosoma mansoni	cpg binding protein	0.0033	0.1367	0.3647
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0028	0.1108	0.2957
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0326	0.087
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.023	0.0614
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0149	0.0149
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.2291	0.2613
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.1108	0.2957
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0149	0.0149
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0028	0.1108	0.3926
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0823	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.23	0.2624
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.0823	0.5
Brugia malayi	hypothetical protein	0.0083	0.3748	0.4276
Brugia malayi	CXXC zinc finger family protein	0.0033	0.1367	0.1559
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0006	0.0065	0.0173
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0149	0.0149

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 30 uM	Compound was measured for its inhibitory activity against Cell division cycle 25B	ChEMBL.	10762045
IC50 (binding)	= 30 uM	Compound was measured for its inhibitory activity against Cell division cycle 25B	ChEMBL.	10762045

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 272702