TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.554 | Formula: C24H27N3O3S
H donors: 1 H acceptors: 3 LogP: 4.09 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1ccc(cc1)OCCCN1CCC(CC1)C(=O)c1nc2c(s1)cccc2
InChi: 1S/C24H27N3O3S/c1-17(28)25-19-7-9-20(10-8-19)30-16-4-13-27-14-11-18(12-15-27)23(29)24-26-21-5-2-3-6-22(21)31-24/h2-3,5-10,18H,4,11-16H2,1H3,(H,25,28)
InChiKey: GXDCFPCXWURGAX-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
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0029	0.0051	0.0051
Echinococcus multilocularis	tar DNA binding protein	0.0105	0.0654	0.0648
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.114	0.5812
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0029	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0029	0.0051	0.0243
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0029	0.0051	0.0243
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0186	0.1299	0.7073
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0548	0.2961
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0124	0.0802	0.8893
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0049	0.0228
Brugia malayi	RNA binding protein	0.0105	0.0654	0.3545
Schistosoma mansoni	coup transcription factor	0.0029	0.0051	0.0497
Entamoeba histolytica	hypothetical protein	0.0069	0.0369	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0029	0.0051	0.0243
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0092	0.0548	0.2961
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0029	0.0051	0.0497
Onchocerca volvulus	Glucosylceramidase homolog	0.0166	0.114	0.8628
Echinococcus granulosus	mitogen activated protein kinase 3	0.0045	0.0178	0.0178
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0029	0.0051	0.0497
Brugia malayi	Nuclear hormone receptor-like 1	0.0029	0.0051	0.0243
Onchocerca volvulus		0.0122	0.0784	0.5916
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0029	0.0051	0.0051
Brugia malayi	Steroid receptor seven-up type 2	0.0029	0.0051	0.0243
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0029	0.0051	0.0497
Loa Loa (eye worm)	steroid hormone receptor	0.0029	0.0051	0.0243
Schistosoma mansoni	hypothetical protein	0.0029	0.0049	0.0466
Echinococcus multilocularis	FTZ F1 alpha	0.0029	0.0051	0.0044
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1211	0.6242
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0029	0.0051	0.0051
Brugia malayi	ecdysteroid receptor	0.0029	0.0051	0.0243
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0124	0.0802	0.0796
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0317	0.1696
Entamoeba histolytica	hypothetical protein	0.0069	0.0369	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0124	0.0802	0.4354
Brugia malayi	latrophilin 2 splice variant baaae	0.0063	0.0317	0.1696
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0029	0.0049	0.0228
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0178	0.1915
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.1833	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0051	0.0243
Schistosoma mansoni	nuclear hormone receptor	0.0029	0.0051	0.0497
Mycobacterium ulcerans	short chain dehydrogenase	0.0548	0.4172	0.2026
Brugia malayi	Latrophilin receptor protein 2	0.0029	0.0049	0.0228
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0253	0.1833	1
Brugia malayi	TAR-binding protein	0.0105	0.0654	0.3545
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0029	0.0049	0.0228
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0029	0.0051	0.0243
Brugia malayi	nuclear hormone receptor	0.0029	0.0051	0.0243
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0029	0.0051	0.0243
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0045	0.0178	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0029	0.0051	0.0338
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0029	0.0051	0.0044
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.1833	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0029	0.0051	0.0243
Schistosoma mansoni	thyroid hormone receptor	0.0029	0.0051	0.0497
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0029	0.0051	0.0243
Giardia lamblia	Kinase, CMGC MAPK	0.0045	0.0178	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0029	0.0051	0.0051
Schistosoma mansoni	hypothetical protein	0.0136	0.0901	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0029	0.0049	0.0042
Brugia malayi	RNA recognition motif domain containing protein	0.0105	0.0654	0.3545
Schistosoma mansoni	tar DNA-binding protein	0.0105	0.0654	0.7239
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0051	0.0243
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0029	0.0051	0.0243
Echinococcus multilocularis	GPCR, family 2	0.0029	0.0049	0.0042
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0029	0.0051	0.0243
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0124	0.0802	0.8893
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0045	0.0178	0.0938
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0092	0.0548	0.2961
Trichomonas vaginalis	set domain proteins, putative	0.0189	0.132	0.69
Schistosoma mansoni	hypothetical protein	0.0136	0.0901	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0029	0.0051	0.0243
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0029	0.0051	0.0243
Loa Loa (eye worm)	RNA binding protein	0.0105	0.0654	0.3545
Schistosoma mansoni	hypothetical protein	0.0029	0.0049	0.0466
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0105	0.0654	0.3545
Brugia malayi	follicle stimulating hormone receptor	0.0186	0.1299	0.7073
Trypanosoma brucei	protein kinase, putative	0.0045	0.0178	0.5
Brugia malayi	steroid hormone receptor	0.0029	0.0051	0.0243
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0029	0.0051	0.0243
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.114	0.5812
Echinococcus multilocularis	ecdysone induced protein 78C	0.0029	0.0051	0.0044
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0045	0.0178	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0051	0.0243
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0069	0.0369	0.0369
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.114	0.5812
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0045	0.0178	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0051	0.0243
Onchocerca volvulus		0.0189	0.132	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0029	0.0051	0.0497
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0029	0.0051	0.0243
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0029	0.0051	0.0051
Onchocerca volvulus	Bile acid receptor homolog	0.0029	0.0051	0.0338
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0029	0.0051	0.0243
Schistosoma mansoni	RAR-like nuclear receptor	0.0029	0.0051	0.0497
Plasmodium vivax	SET domain protein, putative	0.0024	0.0007	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0029	0.0051	0.0044
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0045	0.0178	0.0171
Echinococcus granulosus	mitogen activated protein kinase	0.0045	0.0178	0.0178
Mycobacterium ulcerans	thymidine phosphorylase	0.128	1	1
Entamoeba histolytica	hypothetical protein	0.0069	0.0369	0.5
Schistosoma mansoni	hypothetical protein	0.0063	0.0317	0.3464
Echinococcus granulosus	histone lysine methyltransferase setb	0.0024	0.0007	0.0007
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0029	0.0051	0.0497
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0124	0.0802	0.8893
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0124	0.0802	0.0802
Schistosoma mansoni	hypothetical protein	0.0069	0.0369	0.405
Entamoeba histolytica	hypothetical protein	0.0069	0.0369	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0647	0.4961	0.4958
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.1833	1
Loa Loa (eye worm)	TAR-binding protein	0.0105	0.0654	0.3545
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0029	0.0051	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0051	0.0243
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.128	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0029	0.0051	0.0497
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0029	0.0051	0.0044
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0029	0.0051	0.0243
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0253	0.1833	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0029	0.0051	0.0243
Brugia malayi	hypothetical protein	0.0069	0.0369	0.1983
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0045	0.0178	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0029	0.0051	0.0044
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0029	0.0051	0.0243
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0029	0.0051	0.0044
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0124	0.0802	0.4354
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0124	0.0802	0.0796
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0124	0.0802	0.0802
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0051	0.0243
Schistosoma mansoni	thyroid hormone receptor	0.0029	0.0051	0.0497
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0045	0.0178	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0029	0.0051	0.0051
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.1833	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0045	0.0178	0.5
Brugia malayi	Pre-SET motif family protein	0.0166	0.1138	0.6192
Schistosoma mansoni	tar DNA-binding protein	0.0105	0.0654	0.7239
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0166	0.1138	0.6192
Echinococcus multilocularis	geminin	0.0136	0.0901	0.0895
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0029	0.0051	0.0243
Mycobacterium tuberculosis	Probable oxidoreductase	0.0548	0.4172	0.2026
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0029	0.0051	0.0243
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0029	0.0051	0.0497
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0029	0.0051	0.0051
Echinococcus multilocularis	mitogen activated protein kinase	0.0045	0.0178	0.0171
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0029	0.0051	0.0243
Echinococcus granulosus	ecdysone induced protein 78C	0.0029	0.0051	0.0051
Brugia malayi	nuclear receptor NHR-88	0.0029	0.0051	0.0243
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0029	0.0051	0.0497
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0029	0.0051	0.0044
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0029	0.0049	0.0042
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.114	0.5812
Echinococcus granulosus	tar DNA binding protein	0.0105	0.0654	0.0654
Schistosoma mansoni	tar DNA-binding protein	0.0105	0.0654	0.7239
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0051	0.0243
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.1833	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1211	0.6242
Schistosoma mansoni	hypothetical protein	0.0029	0.0049	0.0466
Onchocerca volvulus		0.0029	0.0051	0.0338
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.114	0.5812
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.1833	1
Echinococcus granulosus	GPCR family 2	0.0029	0.0049	0.0049
Schistosoma mansoni	tar DNA-binding protein	0.0105	0.0654	0.7239
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0361	0.2692	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0029	0.0051	0.0338
Echinococcus granulosus	FTZ F1 alpha	0.0029	0.0051	0.0051
Schistosoma mansoni	hypothetical protein	0.0029	0.0049	0.0466
Echinococcus multilocularis	thymidine phosphorylase	0.128	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0069	0.0369	0.405
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0069	0.0369	0.0362
Schistosoma mansoni	tar DNA-binding protein	0.0105	0.0654	0.7239
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0051	0.0243
Brugia malayi	MAP kinase sur-1	0.0045	0.0178	0.0938
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0092	0.0548	0.2961
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0784	0.4254
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0029	0.0049	0.0049
Echinococcus granulosus	geminin	0.0136	0.0901	0.0901
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.114	0.5812
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0029	0.0051	0.0044
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0045	0.0178	0.5
Brugia malayi	hypothetical protein	0.0122	0.0784	0.4254
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.114	0.5812
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0045	0.0178	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
LD50 (ADMET)	> 400 mg kg-1	Dose causing 50% death of the population when tested in mice	ChEMBL.	No reference
pA2 (functional)	= 8.1	Concentration of the compound required to antagonize the histamine induced contractile response of guinea pig ileum	ChEMBL.	No reference

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: CHEMBL423788

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 280474