TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.105 | Formula: C25H36ClN5S
H donors: 1 H acceptors: 1 LogP: 5.64 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCNc1ccc2c3c1sc1ccccc1c3nn2CCN(CC)CC)CC.Cl
InChi: 1S/C25H35N5S.ClH/c1-5-28(6-2)16-15-26-20-13-14-21-23-24(27-30(21)18-17-29(7-3)8-4)19-11-9-10-12-22(19)31-25(20)23;/h9-14,26H,5-8,15-18H2,1-4H3;1H
InChiKey: VVNBCAMYGDNABU-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
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.2404	0.2404
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.001	0.2404	0.2404
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.4359	0.4359
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0257	0.0257
Echinococcus granulosus	intermediate filament protein	0.0026	1	1
Brugia malayi	ecdysteroid receptor	0.001	0.2404	0.2404
Schistosoma mansoni	thyroid hormone receptor	0.001	0.2404	0.2404
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.2404	0.2404
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0257	0.0257
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.2404	0.2404
Loa Loa (eye worm)	intermediate filament protein	0.0026	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.001	0.2404	0.2404
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.2404	0.2404
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.001	0.2404	0.2404
Brugia malayi	steroid hormone receptor	0.001	0.2404	0.2404
Echinococcus multilocularis	lamin dm0	0.0026	1	1
Echinococcus multilocularis	musashi	0.0026	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.2404	0.2404
Schistosoma mansoni	lamin	0.0026	1	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.3714	0.3714
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0257	0.0257
Echinococcus multilocularis	lamin	0.0026	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3492	0.3492
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.2404	0.2404
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.2404	0.2404
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.2404	0.2404
Echinococcus granulosus	lamin	0.0026	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.2404	0.2404
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.2404	0.2404
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.2404	0.2404
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.2404	0.2404
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0257	0.0257
Echinococcus granulosus	lamin dm0	0.0026	1	1
Onchocerca volvulus		0.0026	1	1
Schistosoma mansoni	coup transcription factor	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3492	0.3492
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0257	0.0257
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.2404	0.2404
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.2404	0.2404
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.2404	0.2404
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.2404	0.2404
Schistosoma mansoni	thyroid hormone receptor	0.001	0.2404	0.2404
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.2404	0.2404
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.2404	0.2404
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.001	0.2404	0.2404
Onchocerca volvulus		0.0026	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.2404	0.2404
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.2404	0.2404
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.4359	0.4359
Schistosoma mansoni	intermediate filament proteins	0.0026	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.2404	0.2404
Brugia malayi	nuclear receptor RXR	0.0005	0.0257	0.0257
Schistosoma mansoni	nuclear hormone receptor	0.001	0.2404	0.2404
Brugia malayi	nuclear receptor NHR-88	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.2404	0.2404
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0026	0.9778	0.9778
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.2404	0.2404
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0026	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.2404	0.2404
Schistosoma mansoni	lamin	0.0026	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0257	0.0257
Brugia malayi	hypothetical protein	0.0005	0.0257	0.0257
Loa Loa (eye worm)	hypothetical protein	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.2404	0.2404
Onchocerca volvulus		0.001	0.2404	0.2404
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.2404	0.2404
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.2404	0.2404
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0257	0.0257
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.2404	0.2404
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.2404	0.2404
Brugia malayi	nuclear hormone receptor	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.001	0.2404	0.2404
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.3714	0.3714
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.2404	0.2404
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0257	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0257	0.0257
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.2404	0.2404
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.2404	0.2404
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0257	0.0257
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.2404	0.2404
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.2404	0.2404
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.2404	0.2404
Echinococcus granulosus	FTZ F1 alpha	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0013	0.3714	0.3714
Brugia malayi	hypothetical protein	0.0005	0.0257	0.0257
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.2404	0.2404
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0257	0.0257
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.2404	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0257	0.0257
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.2404	0.2404

Activities

Activity type	Activity value	Assay description	Source	Reference
Dose (functional)	= 25 mg kg-1	In vivo for the optimal dose for activity against P388 leukemia per injection	ChEMBL.	3397990
IC50 (functional)	= 0.00000005 M	In vitro for its inhibitory activity against murine L1210 leukemia	ChEMBL.	3397990
T/C (functional)	= 155 %	Percentage ratio of treated animals to cured animals against P388 leukemia (day 30 surv)	ChEMBL.	3397990

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	3397990

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: CHEMBL1202575

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 941651