TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 447.588 | Formula: C24H33NO5S
H donors: 2 H acceptors: 4 LogP: 5.08 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCCC[C@H]1OC[C@H](N(C1=O)c1cc(sc1C(=O)O)C#CC(C)(C)C)C1CCCCC1
InChi: 1S/C24H33NO5S/c1-24(2,3)12-11-17-14-18(21(31-17)23(28)29)25-19(16-8-5-4-6-9-16)15-30-20(22(25)27)10-7-13-26/h14,16,19-20,26H,4-10,13,15H2,1-3H3,(H,28,29)/t19-,20+/m0/s1
InChiKey: NLADEBBCXQZEAF-VQTJNVASSA-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	guanine nucleotide binding protein Gs subunit	0.0049	0.0549	0.0549
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0056	0.0741	0.0741
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0056	0.0741	0.1065
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0056	0.0741	0.0741
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0056	0.0741	0.1065
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0056	0.0741	0.1065
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0056	0.0741	0.1552
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0549	0.0549
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0056	0.0741	0.1552
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0056	0.0741	0.0741
Toxoplasma gondii	aldehyde dehydrogenase	0.0066	0.1001	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0056	0.0741	0.1065
Entamoeba histolytica	hypothetical protein	0.0041	0.0323	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0201	0.4776	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6956	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0056	0.0741	0.0741
Schistosoma mansoni	cellular tumor antigen P53	0.0057	0.0755	0.1581
Echinococcus granulosus	FTZ F1 alpha	0.0056	0.0741	0.0741
Echinococcus granulosus	ecdysone induced protein 78C	0.0056	0.0741	0.0741
Brugia malayi	hypothetical protein	0.0041	0.0323	0.0465
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0279	0.6956	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	0.1001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0741	0.1065
Brugia malayi	Nuclear hormone receptor-like 1	0.0056	0.0741	0.1065
Brugia malayi	ecdysteroid receptor	0.0056	0.0741	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0056	0.0741	0.1065
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0323	0.0323
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	0.1001	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0549	0.0789
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0056	0.0741	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0056	0.0741	0.1065
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0144	0.3205	0.3205
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0549	0.115
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0323	0.0677
Brugia malayi	steroid hormone receptor	0.0056	0.0741	0.1065
Schistosoma mansoni	coup transcription factor	0.0056	0.0741	0.1552
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0323	0.0323
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0056	0.0741	0.1552
Echinococcus multilocularis	ecdysone induced protein 78C	0.0056	0.0741	0.0741
Brugia malayi	photoreceptor-specific nuclear receptor	0.0056	0.0741	0.1065
Schistosoma mansoni	RAR-like nuclear receptor	0.0056	0.0741	0.1552
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0056	0.0741	0.1065
Entamoeba histolytica	hypothetical protein	0.0041	0.0323	0.5
Echinococcus multilocularis	tumor protein p63	0.0388	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0549	0.115
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0056	0.0741	0.0741
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0741	0.1065
Schistosoma mansoni	hypothetical protein	0.0144	0.3205	0.6711
Loa Loa (eye worm)	steroid hormone receptor	0.0056	0.0741	0.1065
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0056	0.0741	0.0741
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.1001	0.2095
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.1001	0.2095
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0056	0.0741	0.1065
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0549	0.115
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.014	0.3071	0.3071
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0056	0.0741	0.1065
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6956	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0066	0.1001	0.1001
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0201	0.4776	0.4776
Trichomonas vaginalis	glucosylceramidase, putative	0.0193	0.4554	0.1027
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0741	0.1065
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6956	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0056	0.0741	0.0741
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6956	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0056	0.0741	0.1065
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0056	0.0741	0.0741
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0056	0.0741	0.1552
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0741	0.1065
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0056	0.0741	0.1065
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0549	0.0549
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0056	0.0741	0.0741
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0056	0.0741	0.1065
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0056	0.0741	0.0741
Entamoeba histolytica	hypothetical protein	0.0041	0.0323	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0549	0.0549
Onchocerca volvulus	Glucosylceramidase homolog	0.0183	0.4279	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0169	0.3901	0.3901
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0056	0.0741	0.0741
Onchocerca volvulus		0.0057	0.0755	0.004
Brugia malayi	nuclear hormone receptor	0.0056	0.0741	0.1065
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0741	0.1065
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6956	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0144	0.3205	0.3205
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0741	0.1065
Schistosoma mansoni	thyroid hormone receptor	0.0201	0.4776	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0755	0.1086
Entamoeba histolytica	hypothetical protein	0.0041	0.0323	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	0.1001	0.1001
Brugia malayi	nuclear receptor NHR-88	0.0056	0.0741	0.1065
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.1001	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0056	0.0741	0.1065
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0741	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0056	0.0741	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0056	0.0741	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0056	0.0741	0.1065
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0056	0.0741	0.0741
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.1001	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.1001	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0056	0.0741	0.1552
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0741	0.1065
Schistosoma mansoni	hypothetical protein	0.0041	0.0323	0.0677
Trichomonas vaginalis	glucosylceramidase, putative	0.0193	0.4554	0.1027
Schistosoma mansoni	retinoic acid receptor RXR	0.0169	0.3901	0.8167
Echinococcus multilocularis	FTZ F1 alpha	0.0056	0.0741	0.0741
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0056	0.0741	0.1065
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0056	0.0741	0.1552
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0549	0.0789
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0056	0.0741	0.1552
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0056	0.0741	0.1065
Brugia malayi	Steroid receptor seven-up type 2	0.0056	0.0741	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0056	0.0741	0.1065
Schistosoma mansoni	nuclear hormone receptor	0.0056	0.0741	0.1552
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0279	0.6956	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6956	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 2 %	Increase in CYP3A4-mediated testosterone metabolism in human hepatocytes at 10 uM relative to rifampicin	ChEMBL.	24986660
Activity (ADMET)	= 5 %	Activation of PXR (unknown origin) at 10 uM by reporter gene assay relative to rifampicin	ChEMBL.	24986660

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: CHEMBL3315108

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 919457