TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 777.266 | Formula: C28H20F3I2NO6
H donors: 1 H acceptors: 3 LogP: 6.43 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)[C@@H]1Cc2cc(I)c(c(c2CN1C(=O)/C=C/c1ccc2cc1OCO2)I)OCc1ccc(cc1)C(F)(F)F
InChi: 1S/C28H20F3I2NO6/c29-28(30,31)18-5-1-15(2-6-18)13-38-26-21(32)9-17-10-22(27(36)37)34(12-20(17)25(26)33)24(35)8-4-16-3-7-19-11-23(16)40-14-39-19/h1-9,11,22H,10,12-14H2,(H,36,37)/b8-4+/t22-/m0/s1
InChiKey: ROIAZXKKPARVII-OIHWHRODSA-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	0.0169	0.2137	0.2137
Trypanosoma cruzi	p450 reductase, putative	0.0026	0.0144	0.0328
Brugia malayi	hypothetical protein	0.0301	0.3983	0.818
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1158	0.2379
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0216	0.0444
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0458	0.094
Brugia malayi	FAD binding domain containing protein	0.0026	0.0144	0.0296
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0178	0.0366
Brugia malayi	Muscleblind-like protein	0.0159	0.1993	0.4092
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.0144	0.0328
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.0144	0.0328
Loa Loa (eye worm)	pyruvate kinase	0.0029	0.0178	0.0366
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0428	0.0976
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0156	0.196	0.4469
Echinococcus granulosus	geminin	0.0169	0.2137	0.2137
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0144	0.0296
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0026	0.0144	0.0296
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.033	0.4385	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0029	0.0178	0.3394
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0026	0.0144	0.0144
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.033	0.4385	1
Schistosoma mansoni	microtubule-associated protein tau	0.0733	1	1
Loa Loa (eye worm)	p25-alpha family protein	0.0365	0.4869	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0039	0.0325	1
Onchocerca volvulus	TPPP family protein homolog	0.0365	0.4869	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.1078	0.2213
Echinococcus multilocularis	muscleblind protein 1	0.0159	0.1993	0.1993
Loa Loa (eye worm)	pyruvate kinase	0.0029	0.0178	0.0366
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0458	0.0458
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0325	0.0325
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.1158	0.2379
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0216	0.0216
Toxoplasma gondii	pyruvate kinase PyK1	0.0029	0.0178	0.3404
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0039	0.0325	1
Brugia malayi	p25-alpha family protein	0.0365	0.4869	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0722	0.1483
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0458	0.0458
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0029	0.0178	0.0406
Leishmania major	pyruvate kinase	0.0029	0.0178	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0216	0.0444
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0458	0.0458
Leishmania major	p450 reductase, putative	0.0026	0.0144	0.0328
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.1158	0.2379
Schistosoma mansoni	hypothetical protein	0.0031	0.0216	0.0216
Plasmodium falciparum	nitric oxide synthase, putative	0.0026	0.0144	0.8087
Brugia malayi	hypothetical protein	0.0093	0.1078	0.2213
Schistosoma mansoni	pyruvate kinase	0.0029	0.0178	0.0178
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0026	0.0144	0.0144
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0026	0.0144	0.0144
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0216	0.0216
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0325	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0026	0.0144	0.0328
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0039	0.0325	0.0667
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0325	0.0325
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0039	0.0325	0.0325
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.0144	0.0328
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0325	0.0325
Echinococcus multilocularis	pyruvate kinase	0.0023	0.0094	0.0094
Brugia malayi	flavodoxin family protein	0.0026	0.0144	0.0296
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0026	0.0144	0.0144
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.033	0.4385	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0057	0.0569	0.1299
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0039	0.0325	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0016	0.0005	0.0005
Echinococcus granulosus	muscleblind protein	0.0159	0.1993	0.1993
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1993	0.4092
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0458	0.0458
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0039	0.0325	0.0741
Echinococcus multilocularis	microtubule associated protein 2	0.0733	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0458	0.0458
Echinococcus multilocularis	ubiquitin specific protease 41	0.0039	0.0325	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1993	0.4092
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0458	0.0458
Echinococcus multilocularis	muscleblind protein	0.0159	0.1993	0.1993
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0325	0.0741
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0029	0.0178	0.5
Schistosoma mansoni	hypothetical protein	0.0031	0.0216	0.0216
Echinococcus multilocularis	pyruvate kinase	0.0029	0.0178	0.0178
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.0118
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0216	0.0216
Toxoplasma gondii	hypothetical protein	0.0053	0.0523	1
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0325	0.0325
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0325	0.0741
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0458	0.094
Loa Loa (eye worm)	hypothetical protein	0.0093	0.1078	0.2213
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0216	0.0444
Plasmodium vivax	flavodoxin domain containing protein	0.0023	0.0103	0.5765
Echinococcus multilocularis	pyruvate kinase	0.0029	0.0178	0.0178
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0428	0.0976
Echinococcus granulosus	methionine synthase reductase	0.0016	0.0005	0.0005
Echinococcus multilocularis	geminin	0.0169	0.2137	0.2137
Trypanosoma brucei	pyruvate kinase 1	0.0029	0.0178	0.0406
Loa Loa (eye worm)	pyruvate kinase	0.0029	0.0178	0.0366
Leishmania major	mitochondrial DNA polymerase beta	0.033	0.4385	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0029	0.0178	0.3394
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.1158	0.2379
Echinococcus granulosus	pyruvate kinase	0.0029	0.0178	0.0178
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.0428	0.0976
Schistosoma mansoni	hypothetical protein	0.0169	0.2137	0.2137
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0026	0.0144	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0325	0.0667
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0016	0.0005	0.001
Echinococcus granulosus	ubiquitin specific protease 41	0.0039	0.0325	0.0325
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0216	0.0216
Loa Loa (eye worm)	pyruvate kinase-PB	0.002	0.0058	0.0118
Schistosoma mansoni	pyruvate kinase	0.0029	0.0178	0.0178
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0039	0.0325	1
Leishmania major	cytochrome P450 reductase, putative	0.0023	0.0103	0.0234
Trichomonas vaginalis	sulfite reductase, putative	0.0026	0.0144	0.1861
Schistosoma mansoni	hypothetical protein	0.0068	0.0722	0.0722
Leishmania major	pyruvate kinase	0.0029	0.0178	0.0406
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0325	0.0741
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0216	0.0216
Trypanosoma brucei	pyruvate kinase 1, putative	0.0029	0.0178	0.0406
Brugia malayi	FAD binding domain containing protein	0.0016	0.0005	0.001
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0039	0.0325	0.0325
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0216	0.0444
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0029	0.0178	0.0366
Onchocerca volvulus		0.0301	0.3983	0.8111
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0029	0.0178	0.0366
Mycobacterium ulcerans	pyruvate kinase	0.0029	0.0178	0.0165
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0174	0.2206	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0156	0.196	0.4469
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.0144	0.0328
Plasmodium falciparum	pyruvate kinase	0.0029	0.0178	1
Echinococcus granulosus	pyruvate kinase	0.0029	0.0178	0.0178
Schistosoma mansoni	eyes absent homolog	0.0093	0.1078	0.1078
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0458	0.0458
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0029	0.0178	0.0406
Schistosoma mansoni	cytochrome P450 reductase	0.0026	0.0144	0.0144
Mycobacterium ulcerans	hypothetical protein	0.0174	0.2206	1
Chlamydia trachomatis	pyruvate kinase	0.0029	0.0178	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0216	0.0216
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0046	0.0428	0.0976
Schistosoma mansoni	hypothetical protein	0.0031	0.0216	0.0216
Echinococcus granulosus	GPCR family 2	0.0031	0.0216	0.0216
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0156	0.196	0.4469
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0026	0.0144	0.0328
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0722	0.1483
Plasmodium vivax	pyruvate kinase, putative	0.0029	0.0178	1
Echinococcus multilocularis	methionine synthase reductase	0.0016	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0301	0.3983	0.818
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0026	0.0144	0.8087
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0029	0.0178	0.0807
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0026	0.0144	0.0328
Giardia lamblia	Pyruvate kinase	0.0029	0.0178	0.3394

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 32 uM	Compound was measured for its inhibitory activity against Cell division cycle 25B	ChEMBL.	10762045
IC50 (binding)	= 32 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 272713