TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 376.2 | Formula: C8H5IN6S2
H donors: 0 H acceptors: 5 LogP: 2.58 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cn1nnnc1Sc1ncnc2c1c(I)cs2
InChi: 1S/C8H5IN6S2/c1-15-8(12-13-14-15)17-7-5-4(9)2-16-6(5)10-3-11-7/h2-3H,1H3
InChiKey: HVUFAUWNDAFJOR-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	huntingtin	Starlite/ChEMBL	No references
Homo sapiens	phosphatidylinositol-5-phosphate 4-kinase, type II, gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Brugia malayi	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	phosphatidylinositol phosphate kinase alpha	phosphatidylinositol-5-phosphate 4-kinase, type II, gamma	421 aa	337 aa	31.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	geminin	0.0387	0.4982	0.7277
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0461	0.0461
Plasmodium falciparum	ataxin-2 like protein, putative	0.0189	0.2064	1
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.0458	0.2217
Mycobacterium leprae	conserved hypothetical protein	0.008	0.0458	0.9913
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.008	0.0458	0.0668
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0461	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0461	0.2234
Plasmodium falciparum	ataxin-2 like protein, putative	0.0189	0.2064	1
Mycobacterium tuberculosis	Conserved protein	0.008	0.0458	0.0668
Brugia malayi	Probable ClpP-like protease	0.0081	0.0461	0.0461
Echinococcus granulosus	beta LACTamase domain containing family member	0.008	0.0458	0.0668
Mycobacterium tuberculosis	Conserved protein	0.008	0.0458	0.0668
Loa Loa (eye worm)	hypothetical protein	0.023	0.2666	0.2666
Toxoplasma gondii	LsmAD domain-containing protein	0.0189	0.2064	1
Brugia malayi	RNA binding protein	0.0514	0.6847	0.6847
Schistosoma mansoni	tar DNA-binding protein	0.0514	0.6847	1
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0458	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0189	0.2064	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.0458	0.5
Echinococcus multilocularis	GPCR, family 2	0.023	0.2666	0.3894
Loa Loa (eye worm)	hypothetical protein	0.008	0.0458	0.0458
Loa Loa (eye worm)	RNA binding protein	0.0514	0.6847	0.6847
Loa Loa (eye worm)	hypothetical protein	0.008	0.0458	0.0458
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0081	0.0461	0.2234
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0081	0.0461	0.2234
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0461	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0497	0.6605	0.6605
Mycobacterium leprae	Probable lipase LipE	0.008	0.0458	0.9913
Mycobacterium tuberculosis	Probable esterase LipL	0.008	0.0458	0.0668
Plasmodium vivax	hypothetical protein, conserved	0.008	0.0458	0.2217
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.023	0.2666	0.3894
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.023	0.2666	0.3894
Loa Loa (eye worm)	hypothetical protein	0.008	0.0458	0.0458
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0053	0.0051	0.0075
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.0458	0.0668
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0461	0.5
Trichomonas vaginalis	esterase, putative	0.008	0.0458	0.5
Brugia malayi	beta-lactamase	0.008	0.0458	0.0458
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.023	0.2666	0.3894
Brugia malayi	beta-lactamase family protein	0.008	0.0458	0.0458
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0053	0.0051	0.0075
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.008	0.0458	0.0668
Loa Loa (eye worm)	latrophilin receptor protein 2	0.023	0.2666	0.2666
Loa Loa (eye worm)	hypothetical protein	0.008	0.0458	0.0458
Trypanosoma brucei	PAB1-binding protein , putative	0.0189	0.2064	1
Schistosoma mansoni	hypothetical protein	0.023	0.2666	0.3894
Brugia malayi	hypothetical protein	0.0122	0.1074	0.1074
Onchocerca volvulus	Huntingtin homolog	0.0148	0.1453	1
Schistosoma mansoni	hypothetical protein	0.0497	0.6605	0.9647
Mycobacterium tuberculosis	Probable hydrolase	0.008	0.0458	0.0668
Toxoplasma gondii	ABC1 family protein	0.008	0.0458	0.2217
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0728	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.0458	0.0668
Schistosoma mansoni	tar DNA-binding protein	0.0514	0.6847	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.023	0.2666	0.2666
Brugia malayi	RNA recognition motif domain containing protein	0.0514	0.6847	0.6847
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0081	0.0461	0.0673
Loa Loa (eye worm)	transcription factor SMAD2	0.0473	0.6251	0.6251
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0458	0.5
Schistosoma mansoni	hypothetical protein	0.0387	0.4982	0.7277
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1453	0.1453
Loa Loa (eye worm)	MH2 domain-containing protein	0.0473	0.6251	0.6251
Brugia malayi	hypothetical protein	0.0148	0.1453	0.1453
Plasmodium vivax	ataxin-2 like protein, putative	0.0189	0.2064	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.008	0.0458	0.0668
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0081	0.0461	0.2234
Mycobacterium tuberculosis	Probable lipase LipD	0.008	0.0458	0.0668
Trypanosoma cruzi	PAB1-binding protein , putative	0.0189	0.2064	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0514	0.6847	0.6847
Loa Loa (eye worm)	hypothetical protein	0.0728	1	1
Schistosoma mansoni	hypothetical protein	0.0085	0.0524	0.0765
Schistosoma mansoni	tar DNA-binding protein	0.0514	0.6847	1
Brugia malayi	TAR-binding protein	0.0514	0.6847	0.6847
Brugia malayi	beta-lactamase family protein	0.008	0.0458	0.0458
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0461	0.5
Loa Loa (eye worm)	beta-lactamase	0.008	0.0458	0.0458
Loa Loa (eye worm)	hypothetical protein	0.008	0.0458	0.0458
Leishmania major	hypothetical protein, conserved	0.0189	0.2064	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.008	0.0458	0.0458
Echinococcus granulosus	GPCR family 2	0.023	0.2666	0.3894
Leishmania major	hypothetical protein, conserved	0.008	0.0458	0.2217
Echinococcus multilocularis	beta LACTamase domain containing family member	0.008	0.0458	0.0668
Schistosoma mansoni	tar DNA-binding protein	0.0514	0.6847	1
Schistosoma mansoni	hypothetical protein	0.0387	0.4982	0.7277
Trypanosoma brucei	hypothetical protein, conserved	0.008	0.0458	0.2217
Echinococcus multilocularis	geminin	0.0387	0.4982	0.7277
Loa Loa (eye worm)	hypothetical protein	0.008	0.0458	0.0458
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0514	0.6849	1
Loa Loa (eye worm)	hypothetical protein	0.0189	0.2064	0.2064
Schistosoma mansoni	hypothetical protein	0.023	0.2666	0.3894
Loa Loa (eye worm)	hypothetical protein	0.0497	0.6605	0.6605
Schistosoma mansoni	hypothetical protein	0.023	0.2666	0.3894
Loa Loa (eye worm)	TAR-binding protein	0.0514	0.6847	0.6847
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0053	0.0051	0.0075
Brugia malayi	hypothetical protein	0.0189	0.2064	0.2064
Schistosoma mansoni	hypothetical protein	0.023	0.2666	0.3894
Mycobacterium tuberculosis	Probable lipase LipE	0.008	0.0458	0.0668
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.008	0.0458	0.0458
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0461	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0085	0.0524	0.0765
Onchocerca volvulus	Huntingtin homolog	0.0148	0.1453	1
Schistosoma mansoni	tar DNA-binding protein	0.0514	0.6847	1
Echinococcus multilocularis	tar DNA binding protein	0.0514	0.6847	1
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.0458	0.2217
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.023	0.2666	0.3894
Mycobacterium tuberculosis	Conserved protein	0.008	0.0458	0.0668
Echinococcus granulosus	peptidase Clp S14 family	0.0053	0.0051	0.0075
Brugia malayi	MH2 domain containing protein	0.0473	0.6251	0.6251
Echinococcus granulosus	tar DNA binding protein	0.0514	0.6847	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0728	1	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0081	0.0461	0.0673
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0081	0.0461	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0081	0.0461	0.0673
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1453	0.1453
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.0458	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0461	1
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0458	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0085	0.0524	0.0765
Brugia malayi	Latrophilin receptor protein 2	0.023	0.2666	0.2666

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (binding)	= 12.59 uM	Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay	ChEMBL.	No reference
AC50 (binding)	= 15.85 uM	Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f2(ATP) assay	ChEMBL.	No reference
AC50 (binding)	= 15.85 uM	Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method	ChEMBL.	No reference
AC50 (binding)	= 35.48 uM	Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method	ChEMBL.	No reference
Kd (binding)	= 0.89 uM	Inhibition of PIP5K2C (unknown origin)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1554143

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1422921