TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 615.595 | Formula: C34H36Cl2N6O
H donors: 2 H acceptors: 1 LogP: 6.19 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OCCCN1CCN(CC1)CCC/N=c/1\cc2c(cc1Nc1ccc(cc1)Cl)nc1c(n2c2ccc(cc2)Cl)cccc1
InChi: 1S/C34H36Cl2N6O/c35-25-7-11-27(12-8-25)38-31-23-32-34(24-30(31)37-15-3-16-40-18-20-41(21-19-40)17-4-22-43)42(28-13-9-26(36)10-14-28)33-6-2-1-5-29(33)39-32/h1-2,5-14,23-24,38,43H,3-4,15-22H2/b37-30+
InChiKey: DGMXSACGUZPKOP-GGFUHWEBSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	0.0395	0.0577
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.0395	0.0335
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.0395	0.0335
Brugia malayi	nuclear receptor RXR	0.0016	0.0179	0.0113
Onchocerca volvulus		0.0031	0.0395	0.0245
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Brugia malayi	conserved hypotetical protein	0.0015	0.0154	0.0086
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.0395	0.0334
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0036	0.5
Schistosoma mansoni	nuclear receptor	0.0015	0.0154	0.0251
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.0395	0.0335
Echinococcus multilocularis	nuclear receptor nhr 48	0.0015	0.0154	0.0178
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0015	0.0154	0.0178
Echinococcus multilocularis	FTZ F1 alpha	0.0031	0.0395	0.0577
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	0.0395	0.0647
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0036	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	0.0395	0.0647
Brugia malayi	steroid hormone receptor	0.0031	0.0395	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0179	0.0111
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0045	0.0074
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	0.0395	0.0647
Echinococcus granulosus	cpg binding protein	0.0031	0.0396	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0334
Echinococcus granulosus	dnaJ subfamily B	0.042	0.6105	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0395	0.0335
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.0395	0.0334
Echinococcus multilocularis	dnaJ subfamily B	0.042	0.6105	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	0.0395	0.0577
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.0395	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0015	0.0154	0.0178
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	0.0395	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0179	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	0.0395	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.0395	0.0334
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0036	0.5
Brugia malayi	nuclear receptor NHR-67	0.0015	0.0154	0.0086
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0395	0.0335
Brugia malayi	hypothetical protein	0.0016	0.0179	0.0113
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0031	0.0395	0.0577
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0334
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	0.0395	0.0577
Brugia malayi	orphan nuclear receptor NR2E1	0.0015	0.0154	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Echinococcus granulosus	thyroid hormone receptor alpha	0.0015	0.0154	0.0178
Brugia malayi	nuclear hormone receptor	0.0669	0.9758	1
Schistosoma mansoni	hypothetical protein	0.042	0.6105	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.0395	0.0335
Brugia malayi	hypothetical protein	0.0016	0.0179	0.0113
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0395	0.0335
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	0.0395	0.0245
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Brugia malayi	nuclear hormone receptor family member odr-7	0.0015	0.0154	0.0086
Brugia malayi	nuclear receptor NHR-88	0.0031	0.0395	0.0335
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0015	0.0154	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.0395	0.0335
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0371	0.031
Schistosoma mansoni	cpg binding protein	0.0031	0.0396	0.0648
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0179	0.0113
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0015	0.0154	0.0086
Brugia malayi	nuclear receptor NHR-88	0.0015	0.0154	0.0086
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0371	0.0309
Schistosoma mansoni	cpg binding protein	0.0031	0.0396	0.0648
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0036	0.5
Trichomonas vaginalis	helicase, putative	0.0007	0.0036	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	0.0395	0.0577
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0072	0.0044
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.0758	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.0395	0.0335
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0395	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0334
Schistosoma mansoni	zinc finger protein	0.0015	0.0154	0.0251
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.0395	0.0335
Schistosoma mansoni	nuclear hormone receptor	0.0015	0.0154	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0654	0.9543	0.9777
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	0.0395	0.0577
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0395	0.0647
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	0.0395	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0334
Schistosoma mansoni	nuclear hormone receptor	0.0015	0.0154	0.0251
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0016	0.0179	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0395	0.0577
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	0.0395	0.0577
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0395	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0179	0.0111
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	0.0395	0.0577
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.0856	0.1403
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	0.0395	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0179	0.0111
Brugia malayi	ecdysteroid receptor	0.0031	0.0395	0.0335
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0015	0.0154	0.0178
Onchocerca volvulus		0.0029	0.0371	0.0221
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.0395	0.0334
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0015	0.0154	0.0178
Schistosoma mansoni	nuclear receptor	0.0015	0.0154	0.0251
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.0395	0.0335
Brugia malayi	Nuclear hormone receptor E75	0.0015	0.0154	0.0086
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.0395	0.0334
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0015	0.0154	0.0251
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0015	0.0154	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0036	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0036	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0334
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	0.0395	0.0647
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0395	0.0577
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0395	0.0647
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0669	0.9758	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0016	0.0179	0.0221
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0015	0.0154	0.0178
Loa Loa (eye worm)	DR-78	0.0015	0.0154	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0179	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0072	0.0044
Brugia malayi	ecdysone receptor	0.0015	0.0154	0.0086
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.0395	0.0334
Schistosoma mansoni	cpg binding protein	0.0029	0.0371	0.0608
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0395	0.0335
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0036	0.5
Brugia malayi	tailless protein	0.0015	0.0154	0.0086
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	0.0395	0.0577
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.0395	0.0334
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0036	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0015	0.0154	0.0251
Echinococcus granulosus	nuclear receptor nhr 48	0.0015	0.0154	0.0178
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.0395	0.0335
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0179	0.0113
Onchocerca volvulus	Bile acid receptor homolog	0.0031	0.0395	0.0245
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	0.0395	0.0577
Brugia malayi	Nuclear hormone receptor E75	0.0015	0.0154	0.0086
Brugia malayi	nuclear hormone receptor	0.0031	0.0395	0.0335
Brugia malayi	hypothetical protein	0.0015	0.0154	0.0086
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0395	0.0335
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0016	0.0179	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	0.0395	0.0577
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0395	0.0335
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0395	0.0577
Schistosoma mansoni	coup transcription factor	0.0031	0.0395	0.0647
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0015	0.0154	0.0086
Loa Loa (eye worm)	nuclear hormone receptor	0.0015	0.0154	0.0084
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	0.0395	0.0647
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0015	0.0154	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0334
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0015	0.0154	0.0178
Brugia malayi	hypothetical protein	0.0015	0.0154	0.0086
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0395	0.0335
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0016	0.0179	0.0221
Schistosoma mansoni	nuclear receptor nhr-48	0.0015	0.0154	0.0251
Echinococcus multilocularis	cpg binding protein	0.0031	0.0396	0.0578
Echinococcus granulosus	FTZ F1 alpha	0.0031	0.0395	0.0577
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0016	0.0179	0.0111
Brugia malayi	nuclear receptor RXR	0.0015	0.0154	0.0086
Schistosoma mansoni	nuclear hormone receptor	0.0031	0.0395	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0154	0.0084
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0015	0.0154	0.0178
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0036	0.5
Schistosoma mansoni	hypothetical protein	0.0053	0.0718	0.1176

Activities

Activity type	Activity value	Assay description	Source	Reference
Concentration (functional)	= 0.5 ug ml-1	100% inhibition of growth of rifampicin resistant Mycobacterium smegmatis 607 strain in vitro	ChEMBL.	3279207
Concentration (functional)	= 0.6 ug ml-1	Concentration for 100% inhibition of growth of dapsone sensitive Mycobacterium smegmatis 607 strain in vitro	ChEMBL.	3279207
Concentration (functional)	= 2 ug ml-1	100% inhibition of growth of clofazimine resistant Mycobacterium smegmatis 607 strain in vitro	ChEMBL.	3279207

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: CHEMBL153256

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 262994