TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 459.603 | Formula: C27H29N3O2S
H donors: 1 H acceptors: 2 LogP: 4.3 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(CN1CCN(CC1)C(c1cccs1)c1ccccc1)COc1cccc2c1cccn2
InChi: 1S/C27H29N3O2S/c31-22(20-32-25-11-4-10-24-23(25)9-5-13-28-24)19-29-14-16-30(17-15-29)27(26-12-6-18-33-26)21-7-2-1-3-8-21/h1-13,18,22,27,31H,14-17,19-20H2
InChiKey: MKUYHJWPFUGRPG-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	cyclic nucleotide-binding domain-containing protein	0.0017	0	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0017	0	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.1643	0.1816
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0025	0.0686	0.0758
Leishmania major	regulatory subunit of protein kinase a-like protein	0.0017	0	0.5
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0025	0.0686	0.0758
Echinococcus granulosus	jun protein	0.0095	0.6331	0.7001
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0025	0.0686	0.0686
Brugia malayi	hypothetical protein	0.0075	0.4676	0.5171
Trypanosoma cruzi	cyclic nucleotide-binding domain containing protein, putative	0.0017	0	0.5
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0017	0	0.5
Trypanosoma cruzi	Flagellar Member 6	0.0017	0	0.5
Onchocerca volvulus		0.0075	0.4676	1
Schistosoma mansoni	voltage-gated potassium channel	0.002	0.0267	0.0267
Giardia lamblia	CAMP-dependent protein kinase regulatory chain	0.0017	0	0.5
Treponema pallidum	catabolite gene activator (Crp)	0.0017	0	0.5
Echinococcus multilocularis	voltage gated potassium channel	0.0037	0.1643	0.1816
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.012	0.8357	1
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0017	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0017	0	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0025	0.0686	0.0686
Trypanosoma cruzi	protein kinase A regulatory subunit	0.0017	0	0.5
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0017	0	0.5
Mycobacterium ulcerans	transcriptional regulatory protein	0.0017	0	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0025	0.0686	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0112	0.7667	0.8478
Mycobacterium ulcerans	regulatory protein	0.0017	0	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0129	0.9043	1
Leishmania major	hypothetical protein, conserved	0.0017	0	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0129	0.9043	1
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0017	0	0.5
Schistosoma mansoni	60S ribosomal protein L21	0.002	0.0267	0.0267
Treponema pallidum	catabolite gene activator	0.0017	0	0.5
Schistosoma mansoni	hypothetical protein	0.0077	0.4887	0.4887
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0095	0.6331	0.7001
Schistosoma mansoni	jun-related protein	0.0077	0.4887	0.4887
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0025	0.0686	0.0758
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0025	0.0686	0.0758
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0129	0.9043	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0025	0.0686	0.0758
Plasmodium vivax	CAMP-dependent protein kinase regulatory subunit, putative	0.0017	0	0.5
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0017	0	0.5
Treponema pallidum	cyclic nucleotide binding protein	0.0017	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0025	0.0686	0.082
Leishmania major	protein kinase, putative	0.0017	0	0.5
Plasmodium falciparum	cAMP-dependent protein kinase regulatory subunit	0.0017	0	0.5
Trypanosoma brucei	protein kinase A regulatory subunit	0.0017	0	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0025	0.0686	0.0686
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0017	0	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0129	0.9043	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.1643	0.1816
Toxoplasma gondii	cAMP-dependent protein kinase regulatory subunit	0.0017	0	0.5
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0025	0.0686	0.0758
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0017	0	0.5
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0025	0.0686	0.0758
Plasmodium vivax	rap guanine nucleotide exchange factor, putative	0.0017	0	0.5
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0025	0.0686	0.0758
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0017	0	0.5
Mycobacterium tuberculosis	Conserved protein	0.0017	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0025	0.0686	0.082
Leishmania major	hypothetical protein, conserved	0.0017	0	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0017	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0017	0	0.5
Trypanosoma brucei	cAMP response protein 1, putative	0.0017	0	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0025	0.0686	0.0686
Mycobacterium leprae	Conserved hypothetical protein	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.6119	0.6767
Leishmania major	protein kinase A regulatory subunit, putative	0.0017	0	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0037	0.1643	0.1816
Leishmania major	hypothetical protein, unknown function	0.0017	0	0.5
Treponema pallidum	cyclic nucleotide binding protein	0.0017	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0017	0	0.5
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0017	0	0.5
Echinococcus multilocularis	jun protein	0.0095	0.6331	0.7001
Trypanosoma cruzi	cAMP binding protein, putative	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0686	0.0758
Trypanosoma brucei	cAMP binding protein, putative	0.0017	0	0.5
Trypanosoma cruzi	cAMP response protein 1	0.0017	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.012	0.8357	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0095	0.6331	0.7001
Plasmodium falciparum	cGMP-dependent protein kinase	0.0017	0	0.5
Trypanosoma brucei	Flagellar Member 6	0.0017	0	0.5
Leishmania major	cyclic nucleotide-binding protein-like protein	0.0017	0	0.5
Mycobacterium ulcerans	transmembrane transport protein	0.0017	0	0.5
Echinococcus granulosus	hyperpolarization activated cyclic	0.0025	0.0686	0.0758
Leishmania major	protein kinase, putative	0.0017	0	0.5
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1643	0.1816
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0017	0	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0025	0.0686	0.0686
Brugia malayi	bZIP transcription factor family protein	0.0095	0.6331	0.7001
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0017	0	0.5
Echinococcus granulosus	hyperpolarization activated cyclic	0.0025	0.0686	0.0758
Schistosoma mansoni	voltage-gated potassium channel	0.0037	0.1643	0.1643
Mycobacterium ulcerans	hypothetical protein	0.0017	0	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.014	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0025	0.0686	0.0758
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0025	0.0686	0.0758
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0017	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0017	0	0.5
Trypanosoma cruzi	cAMP response protein 1, putative	0.0017	0	0.5
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0037	0.1643	0.1816
Schistosoma mansoni	voltage-gated potassium channel	0.0037	0.1643	0.1643
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0025	0.0686	0.0758
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0025	0.0686	0.0758
Leishmania major	hypothetical protein, conserved	0.0017	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 428 %	MDR-reversing activity in K562/ADM cells at 1 microM concentration of [3H]-VCR (vincristine), activity expressed relative to verapamil.	ChEMBL.	9207946
Activity (functional)	= 428 %	MDR-reversing activity in K562/ADM cells at 1 microM concentration of [3H]-VCR (vincristine), activity expressed relative to verapamil.	ChEMBL.	9207946

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.

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Detailed information for compound 103886