TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 500.658 | Formula: C28H32N6OS
H donors: 0 H acceptors: 3 LogP: 3.22 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CC1=NC2C(O1)C=C1C(=C2)CCN(CC1)CCCSc1nnc(n1C)c1cccc2c1ccc(n2)C
InChi: 1S/C28H32N6OS/c1-18-8-9-22-23(6-4-7-24(22)29-18)27-31-32-28(33(27)3)36-15-5-12-34-13-10-20-16-25-26(35-19(2)30-25)17-21(20)11-14-34/h4,6-9,16-17,25-26H,5,10-15H2,1-3H3
InChiKey: UWMNNXYMOFTXGP-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	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D3	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.7934	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.261	0.2668
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.261	0.5
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.261	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.8654	0.9067
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.261	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.2063	0.2004
Loa Loa (eye worm)	hypothetical protein	0.0035	0.6326	0.6169
Schistosoma mansoni	hypothetical protein	0.0016	0.2063	0.2161
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.1349	0.0979
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.261	0.2923
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.6326	0.6169
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.261	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.8654	0.8596
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.2063	0.2004
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.261	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.261	0.2668
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.261	0.2923
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1349	0.0979
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.9544	1
Echinococcus granulosus	GPCR family 2	0.0016	0.2063	0.2004
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.8606	0.9941
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.9544	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.8654	0.9067
Schistosoma mansoni	hypothetical protein	0.0035	0.6326	0.6628
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.1349	0.1139
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.2063	0.1723
Schistosoma mansoni	ap endonuclease	0.0018	0.261	0.2734
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.1349	0.1139
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.8654	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.8654	1
Schistosoma mansoni	hypothetical protein	0.0016	0.2063	0.2161
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.261	0.5
Echinococcus multilocularis	GPCR, family 2	0.0016	0.2063	0.2004
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.2063	0.2004
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1349	0.1414
Schistosoma mansoni	hypothetical protein	0.0016	0.2063	0.2161
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.261	0.2293
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.8654	0.8596
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0411	0.043
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.261	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.2063	0.2004
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.261	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.8654	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.8654	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.261	0.2293
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.1349	0.1139
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.261	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.2063	0.2161
Toxoplasma gondii	exonuclease III APE	0.0018	0.261	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.261	0.5
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.261	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.8606	0.8546
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.8654	0.9067
Loa Loa (eye worm)	hypothetical protein	0.0039	0.7257	0.7139
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.1349	0.1139
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0411	0.043
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0411	0.043
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.7934	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.2063	0.1723
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.8606	0.8546
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.2063	0.1723
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2063	0.1723
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0411	0.043
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0411	0.043
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1349	0.1414
Schistosoma mansoni	ap endonuclease	0.0018	0.261	0.2734
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0411	0.043
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.8606	0.9941
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.261	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 5	Displacement of [3H]dofetilide from human ERG	ChEMBL.	19635669
Ki (binding)	> 5.6	Binding affinity to human DRD2 receptor by GTPgammaS binding assay	ChEMBL.	19635669
Ki (binding)	= 7.2	Binding affinity to human DRD3 receptor by GTPgammaS binding assay	ChEMBL.	19635669

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: CHEMBL572270

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 1070432