TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 542.525 | Formula: C23H23F5N6O2S
H donors: 0 H acceptors: 4 LogP: 4.6 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cn1c(SCCCN2CCc3c(CC2)c2nc(oc2cc3)C(C(F)(F)F)(F)F)nnc1c1ocnc1C
InChi: 1S/C23H23F5N6O2S/c1-13-18(35-12-29-13)19-31-32-21(33(19)2)37-11-3-8-34-9-6-14-4-5-16-17(15(14)7-10-34)30-20(36-16)22(24,25)23(26,27)28/h4-5,12H,3,6-11H2,1-2H3
InChiKey: VCJRZGBNXMAJCB-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	histamine receptor H1	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D3	Starlite/ChEMBL	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_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
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	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
Echinococcus granulosus	potassium voltage gated channel subfamily H	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
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	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
Loa Loa (eye worm)	voltage and ligand gated potassium channel	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
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, 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

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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.2681	0.301
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.2681	0.301
Brugia malayi	Cytochrome P450 family protein	0.0013	0.0456	0.0512
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.4085	0.5
Onchocerca volvulus		0.0021	0.2681	0.5
Brugia malayi	hypothetical protein	0.0017	0.1573	0.1766
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.2681	0.301
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.4085	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2681	0.301
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.2681	0.301
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2681	0.301
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2681	0.301
Loa Loa (eye worm)	hypothetical protein	0.0027	0.4085	0.4587
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2681	0.301
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.2681	0.301
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.8906	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.4085	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.2681	0.301
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.0456	0.0512
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.2681	0.301
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0448	0.0448
Brugia malayi	nuclear receptor NHR-88	0.0021	0.2681	0.301
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.2681	0.301
Loa Loa (eye worm)	hypothetical protein	0.0039	0.7333	0.8234
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0448	0.0503
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.2681	0.301
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.2681	0.2681
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.2681	0.301
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.2681	0.2681
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0013	0.0456	0.5
Schistosoma mansoni	coup transcription factor	0.0021	0.2681	0.2681
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2681	0.301
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0448	0.0503
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.2681	0.301
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.2681	0.301
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0448	0.0503
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.2681	0.301
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.2681	0.2681
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.2681	0.301
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.2681	0.2681
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.4085	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.2681	0.301
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.2681	0.2681
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2681	0.301
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.2681	0.301
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0448	0.0448
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.2681	0.2681
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.2681	0.301
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.2681	0.2681
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.2681	0.301
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0448	0.0503
Brugia malayi	ecdysteroid receptor	0.0021	0.2681	0.301
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.8122	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.2681	0.301
Schistosoma mansoni	voltage-gated potassium channel	0.0049	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.2681	0.301
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2681	0.301
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.2681	0.301
Brugia malayi	Cytochrome P450 family protein	0.0013	0.0456	0.0512
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.2681	0.301
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.2681	0.5
Brugia malayi	nuclear hormone receptor	0.0021	0.2681	0.301
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.4085	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.2681	0.301
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.2681	0.301
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.2681	0.301
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.2681	0.2681
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0448	0.0503
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.2681	0.2681
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.2681	0.2681
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.2681	0.301
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.2681	0.301
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.2681	0.301
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.8906	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.4085	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.8906	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2681	0.301
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.2681	0.301
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.2681	0.301
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.8906	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0176	0.0198
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.2681	0.301
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.2681	0.301
Loa Loa (eye worm)	CYP4Cod1	0.0013	0.0456	0.0512
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.2681	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.2681	0.5
Leishmania major	hypothetical protein, conserved	0.0027	0.4085	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.2681	0.301
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.4085	0.5
Brugia malayi	steroid hormone receptor	0.0021	0.2681	0.301
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.2681	0.301
Schistosoma mansoni	hypothetical protein	0.0012	0.0176	0.0176
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.2681	0.2681
Brugia malayi	hypothetical protein	0.0027	0.4085	0.4587
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.2681	0.301
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.2681	0.301
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0176	0.0198
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.2681	0.2681
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.2681	0.301
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.0456	0.0512
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.2681	0.301
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.2681	0.301
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0448	0.0503
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.8122	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.2681	0.301
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.2681	0.301
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.2681	0.301

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -6.5	Inhibition of human ERG	ChEMBL.	18178090
Ki (functional)	= -9.1	Antagonist activity at dopamine D3 receptor (unknown origin) by GTPgammaS binding assay	ChEMBL.	18178090
Ki (functional)	< -6.5	Antagonist activity at dopamine D2 receptor (unknown origin) by GTPgammaS binding assay	ChEMBL.	18178090
Ki (functional)	< -5.7	Antagonist activity at histamine H1 receptor (unknown origin) by FLIPR assay	ChEMBL.	18178090
Log IC50 (binding)	= 6.5	Inhibition of human ERG	ChEMBL.	18178090
Log Ki (functional)	< 5.7	Antagonist activity at histamine H1 receptor (unknown origin) by FLIPR assay	ChEMBL.	18178090
Log Ki (functional)	< 6.5	Antagonist activity at dopamine D2 receptor (unknown origin) by GTPgammaS binding assay	ChEMBL.	18178090
Log Ki (functional)	= 9.1	Antagonist activity at dopamine D3 receptor (unknown origin) by GTPgammaS binding assay	ChEMBL.	18178090
Selectivity ratio (binding)	= 100	Selectivity for dopamine D3 receptor (unknown origin) over histamine H1 receptor (unknown origin)	ChEMBL.	18178090
Selectivity ratio (binding)	= 100	Selectivity for dopamine D3 receptor (unknown origin) over human ERG (unknown origin)	ChEMBL.	18178090
Selectivity ratio (binding)	> 1000	Selectivity for dopamine D3 receptor (unknown origin) over dopamine D2 receptor (unknown origin)	ChEMBL.	18178090

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: CHEMBL402215
PubChem: 11699532

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 518763