TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.99 | Formula: C10H7I2N3O2
H donors: 3 H acceptors: 4 LogP: 2.44 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Nc1cc(O)nc(n1)c1cc(I)c(c(c1)I)O
InChi: 1S/C10H7I2N3O2/c11-5-1-4(2-6(12)9(5)17)10-14-7(13)3-8(16)15-10/h1-3,17H,(H3,13,14,15,16)
InChiKey: VKPWJVJHNFHKSQ-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
Toxoplasma gondii	hypothetical protein	0.0049	0.1114	0.1586
Mycobacterium ulcerans	hypothetical protein	0.0159	0.3931	1
Onchocerca volvulus		0.0051	0.1184	0.1164
Toxoplasma gondii	glutamine synthetase, type I, putative	0.015	0.3706	1
Trichomonas vaginalis	glutamine synthetase-bacteria, putative	0.0039	0.0861	0.1449
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.1052	0.0909
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0626	0.0555
Echinococcus granulosus	GPCR family 2	0.0049	0.1127	0.1061
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0044
Schistosoma mansoni	cpg binding protein	0.0029	0.0623	0.0623
Echinococcus granulosus	jun protein	0.0065	0.1543	0.1479
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0143	0.3519	0.4327
Schistosoma mansoni	hypothetical protein	0.0281	0.7052	0.7052
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0182	0.4526	0.4485
Mycobacterium ulcerans	hypothetical protein	0.0077	0.184	0.3189
Trypanosoma cruzi	glutamine synthetase, putative	0.0073	0.1737	0.1181
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0017	0.031	0.0237
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.1052	0.0985
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.1216	0.1149
Schistosoma mansoni	hypothetical protein	0.0049	0.1127	0.1127
Schistosoma mansoni	glutamine synthetase bacteria	0.0116	0.283	0.283
Mycobacterium tuberculosis	Probable glutamine synthetase GlnA3 (glutamine synthase) (GS-I)	0.0116	0.283	0.4735
Trypanosoma brucei	glutamine synthetase, putative	0.0073	0.1737	0.1838
Trichomonas vaginalis	glutamine synthetase, putative	0.0039	0.0861	0.1449
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0626	0.0626
Loa Loa (eye worm)	MH2 domain-containing protein	0.0021	0.0399	0.0571
Onchocerca volvulus		0.0046	0.1052	0.0909
Mycobacterium tuberculosis	Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II)	0.015	0.3706	0.8925
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1127	0.2051
Loa Loa (eye worm)	hypothetical protein	0.0182	0.4521	0.8945
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.1052	0.0985
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.1127	0.1061
Schistosoma mansoni	jun-related protein	0.0053	0.123	0.123
Echinococcus multilocularis	GPCR, family 2	0.0049	0.1127	0.1061
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1216	0.223
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.1216	0.1216
Loa Loa (eye worm)	transcription factor SMAD2	0.0021	0.0399	0.0571
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.1216	0.1149
Leishmania major	mitochondrial DNA polymerase beta	0.0302	0.7579	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0182	0.4526	0.4485
Schistosoma mansoni	glutamine synthetase 1 2 (glutamate-amonia ligase) (gs)	0.0073	0.1737	0.1737
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.1127	0.2055
Schistosoma mansoni	hypothetical protein	0.0006	0.0028	0.0028
Brugia malayi	mbt repeat family protein	0.0046	0.1052	0.1902
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0143	0.3519	0.305
Plasmodium falciparum	glutamine synthetase, putative	0.015	0.3706	0.5
Schistosoma mansoni	hypothetical protein	0.0396	1	1
Wolbachia endosymbiont of Brugia malayi	glutamine synthetase	0.0116	0.283	0.5
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0955	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2586	0.5013
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0143	0.3519	0.3871
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0007	0.0046	0.0046
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.1052	0.1052
Schistosoma mansoni	fatty-acid amide hydrolase	0.0017	0.031	0.031
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.1127	0.2055
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.1216	0.1149
Schistosoma mansoni	hypothetical protein	0.0049	0.1127	0.1127
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.1216	0.1149
Echinococcus multilocularis	geminin	0.0169	0.4196	0.4152
Mycobacterium ulcerans	glutamine synthetase GlnA1	0.015	0.3706	0.9268
Echinococcus multilocularis	glutamine synthetase	0.0073	0.1737	0.1675
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0626	0.0555
Brugia malayi	mbt repeat family protein	0.0046	0.1052	0.1902
Schistosoma mansoni	hypothetical protein	0.0106	0.2586	0.2586
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0582	0.0943
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0065	0.1543	0.1479
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0302	0.7579	1
Brugia malayi	Pre-SET motif family protein	0.0202	0.504	1
Schistosoma mansoni	hypothetical protein	0.0169	0.4196	0.4196
Entamoeba histolytica	glutamine synthetase, putative	0.0039	0.0861	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.1127	0.1061
Echinococcus multilocularis	cpg binding protein	0.0029	0.0623	0.0552
Onchocerca volvulus	Glutamine synthetase homolog	0.0073	0.1737	0.2234
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0302	0.7579	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.1052	0.0985
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0302	0.7579	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0076	0.1806	0.1745
Echinococcus multilocularis	dnaJ subfamily B	0.0396	1	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1497	0.2801
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0155	0.3842	0.7568
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1052	0.1898
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.0007	0.0046	0.0046
Schistosoma mansoni	hypothetical protein	0.0053	0.123	0.123
Schistosoma mansoni	cpg binding protein	0.0029	0.0623	0.0623
Brugia malayi	MH2 domain containing protein	0.0021	0.0399	0.0577
Schistosoma mansoni	cpg binding protein	0.0028	0.0582	0.0582
Brugia malayi	amidase	0.0017	0.031	0.0396
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.1245	0.2012
Loa Loa (eye worm)	hypothetical protein	0.003	0.0626	0.1031
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0017	0.031	0.0237
Brugia malayi	bZIP transcription factor family protein	0.0065	0.1543	0.2898
Echinococcus multilocularis	jun protein	0.0065	0.1543	0.1479
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0626	0.0626
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0583	0.0512
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0044
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0076	0.1806	0.1745
Echinococcus granulosus	cpg binding protein	0.0029	0.0623	0.0552
Mycobacterium leprae	PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II)	0.015	0.3706	1
Mycobacterium ulcerans	glutamine synthetase	0.015	0.3706	0.9268
Onchocerca volvulus		0.003	0.0626	0.0084
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.1127	0.2051
Loa Loa (eye worm)	Gln-2 protein	0.0073	0.1737	0.3289
Schistosoma mansoni	hypothetical protein	0.0049	0.1127	0.1127
Echinococcus granulosus	geminin	0.0169	0.4196	0.4152
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0159	0.3931	1
Schistosoma mansoni	hypothetical protein	0.0049	0.1127	0.1127
Brugia malayi	latrophilin 2 splice variant baaae	0.0106	0.2586	0.5016
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0065	0.1543	0.1479
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.1052	0.0985
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.504	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0626	0.0626
Echinococcus granulosus	glutamine synthetase	0.0073	0.1737	0.1675
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.1216	0.2234
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.1407	0.1407
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0182	0.4521	0.8946
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0626	0.0626
Schistosoma mansoni	glutamine synthetase bacteria	0.0116	0.283	0.283
Loa Loa (eye worm)	MBCTL1	0.0053	0.1216	0.223
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.1052	0.1898
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0155	0.3842	0.7566
Trichomonas vaginalis	set domain proteins, putative	0.023	0.5752	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0582	0.0948
Trypanosoma cruzi	glutamine synthetase, putative	0.0073	0.1737	0.1181
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0017	0.031	0.0237
Plasmodium vivax	glutamine synthetase, putative	0.015	0.3706	1
Schistosoma mansoni	hypothetical protein	0.0169	0.4196	0.4196
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.1192	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0017	0.031	0.039
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0075	0.0075
Entamoeba histolytica	glutamine synthetase, putative	0.0039	0.0861	0.5
Brugia malayi	Pre-SET motif family protein	0.003	0.0626	0.1036
Brugia malayi	hypothetical protein	0.0051	0.1184	0.2169
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.1052	0.1052
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0626	0.0555
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.1052	0.1052
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0017	0.031	0.0237
Schistosoma mansoni	amidase	0.0017	0.031	0.031
Onchocerca volvulus		0.023	0.5752	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	~ 230 uM	Dissociation constant for HCV NS3 protease substrate binding site	ChEMBL.	15115392
Kd (binding)	~ 230 uM	Dissociation constant for HCV NS3 protease substrate binding site	ChEMBL.	15115392

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 136953