TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.603 | Formula: C23H30N8S
H donors: 3 H acceptors: 4 LogP: 3.78 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccccc1Nc1nc(nc2c1ncnc2NCC1CC1)N1CCNC(C1)(C)C
InChi: 1S/C23H30N8S/c1-23(2)13-31(11-10-27-23)22-29-19-18(25-14-26-20(19)24-12-15-8-9-15)21(30-22)28-16-6-4-5-7-17(16)32-3/h4-7,14-15,27H,8-13H2,1-3H3,(H,24,25,26)(H,28,29,30)
InChiKey: VVLUPUQPMLRDDL-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	ketohexokinase (fructokinase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_133459	All targets in OG5_133459
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133459	All targets in OG5_133459
Brugia malayi	hypothetical protein	Get druggable targets OG5_133459	All targets in OG5_133459

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	ribokinase, putative	ketohexokinase (fructokinase)	298 aa	307 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0017	0.0163	0.086
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0929	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0023	0.0343	0.1949
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0038	0.0852	0.9174
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0343	0.037
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0041	0.0929	0.0953
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0019	0.0226	0.1194
Brugia malayi	Bromodomain containing protein	0.0043	0.0991	0.1017
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2158	0.2216
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1325	0.752
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0905	0.5141
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0019	0.0226	0.1281
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0905	0.5141
Echinococcus multilocularis	zinc finger protein	0.0022	0.0317	0.1797
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0041	0.0929	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.1761	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0023	0.0343	0.5
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0023	0.0343	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0019	0.0226	0.1194
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1325	0.752
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0041	0.0929	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0023	0.0343	0.3696
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0343	0.0352
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1147	0.1178
Mycobacterium ulcerans	dehydrogenase	0.0023	0.0343	0.0343
Brugia malayi	exodeoxyribonuclease III family protein	0.0041	0.0929	0.0953
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0041	0.0929	0.5
Schistosoma mansoni	hypothetical protein	0.0023	0.0355	0.1876
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0423	0.224
Mycobacterium tuberculosis	Possible oxidoreductase	0.0023	0.0343	0.037
Echinococcus multilocularis		0.0023	0.0343	0.1949
Schistosoma mansoni	ap endonuclease	0.0041	0.0929	0.4913
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0226	0.1194
Loa Loa (eye worm)	hypothetical protein	0.0312	0.974	1
Toxoplasma gondii	histone lysine-specific demethylase	0.0023	0.0343	0.3696
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0929	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0993	0.102
Schistosoma mansoni	amine oxidase	0.0023	0.0343	0.1816
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0041	0.0929	0.1002
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0298	0.9268	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0343	0.0352
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0041	0.0939	0.0964
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0019	0.0226	0.1281
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0343	0.0352
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0041	0.0939	0.5333
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0041	0.0929	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.1761	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1325	0.7007
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0226	0.0232
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0041	0.0929	0.5272
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1325	0.7007
Trypanosoma cruzi	ISWI complex protein	0.0017	0.0163	0.175
Brugia malayi	SWIRM domain containing protein	0.0023	0.0343	0.0352
Brugia malayi	hypothetical protein	0.0312	0.974	1
Schistosoma mansoni	bromodomain containing protein	0.007	0.189	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0764	0.0784
Onchocerca volvulus		0.0312	0.974	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0023	0.0343	0.1949
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0023	0.0343	0.1816
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.1325	0.136
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0343	0.0352
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0019	0.0226	0.1281
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0023	0.0343	0.3696
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0041	0.0939	0.0964
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0343	0.0352
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0041	0.0939	0.5333
Trypanosoma cruzi	ISWI complex protein	0.0017	0.0163	0.175
Onchocerca volvulus		0.0023	0.0343	0.0352
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0023	0.0343	0.0343
Echinococcus granulosus	histone lysine methyltransferase setb	0.0019	0.0226	0.1281
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1325	0.752
Schistosoma mansoni	zinc finger protein	0.0022	0.0317	0.1675
Schistosoma mansoni	ap endonuclease	0.0041	0.0929	0.4913
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0023	0.0343	0.1949
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0041	0.0929	1
Brugia malayi	PHD-finger family protein	0.0028	0.0509	0.0522
Leishmania major	UDP-galactopyranose mutase	0.0023	0.0343	0.3696
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0248	0.0254
Leishmania major	hypothetical protein, conserved	0.0017	0.0163	0.175
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0023	0.0343	0.1816
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0041	0.0929	1
Trypanosoma brucei	ISWI complex protein	0.0017	0.0163	0.175
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0041	0.0929	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.032	1	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0423	0.2404
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0023	0.0343	0.3696
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1078	0.1107
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0929	1
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.1061	0.5614
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0041	0.0929	0.0929
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0041	0.0929	0.5272
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0023	0.0343	0.1949
Mycobacterium ulcerans	oxidoreductase	0.0023	0.0343	0.0343
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0038	0.0852	0.9174
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0343	0.0352
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0929	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1325	0.7007
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.1325	0.136
Mycobacterium ulcerans	monoamine oxidase	0.0023	0.0343	0.0343
Toxoplasma gondii	exonuclease III APE	0.0041	0.0929	1
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.1061	0.5614
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0226	0.1194
Brugia malayi	hypothetical protein	0.0023	0.0343	0.0352
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1325	0.752
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0423	0.2404
Echinococcus granulosus	zinc finger protein	0.0022	0.0317	0.1797
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0041	0.0929	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0023	0.0343	0.0352
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0355	0.0364
Brugia malayi	Bromodomain containing protein	0.0083	0.2312	0.2374
Schistosoma mansoni	amine oxidase	0.0023	0.0343	0.1816
Schistosoma mansoni	zinc finger protein	0.0017	0.0163	0.086

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 40 nM	Inhibition of recombinant human hepatic KHKC	ChEMBL.	22795331

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: CHEMBL2063916

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 1654245