TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 544.577 | Formula: C25H28N4O8S
H donors: 2 H acceptors: 6 LogP: 0.44 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)COC(=O)CCS(=O)(=O)c1ccccc1
InChi: 1S/C25H28N4O8S/c1-36-14-13-28(20(30)17-37-21(31)12-15-38(34,35)19-10-6-3-7-11-19)22-23(26)29(25(33)27-24(22)32)16-18-8-4-2-5-9-18/h2-11H,12-17,26H2,1H3,(H,27,32,33)
InChiKey: GJADFPYTXIIYRS-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
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.3178	0.5997
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.1449	0.1413
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0052	0.0052
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5265	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0042	0.5
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0559	0.052
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0372	0.0372
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.1449	0.1449
Brugia malayi	RNA binding protein	0.0062	0.0696	0.1323
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0447	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1449	0.1449
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1449	0.1449
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5265	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.3392	0.6408
Schistosoma mansoni	hypothetical protein	0.0344	0.7517	0.7517
Brugia malayi	beta-lactamase family protein	0.0035	0.0052	0.0098
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0054	0.0498	0.0458
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.1449	0.1413
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0696	0.0657
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	0.0174	0.3396	0.7256
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.3178	0.5997
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0559	0.052
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0372	0.0707
Entamoeba histolytica	hypothetical protein	0.0035	0.0042	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0052	0.001
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0052	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0052	0.0052
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.3178	0.5997
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0251	0.5265	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0696	0.1323
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0052	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0696	0.0696
Echinococcus multilocularis	geminin	0.0344	0.7517	0.7507
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.4661	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5265	1
Echinococcus multilocularis	hormone sensitive lipase	0.0447	1	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0052	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0696	0.0696
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0052	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0052	0.0052
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0696	0.0696
Loa Loa (eye worm)	hypothetical protein	0.0447	1	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0042	0.0042
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.3178	0.5997
Schistosoma mansoni	hypothetical protein	0.0344	0.7517	0.7517
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0052	0.0052
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0696	0.0696
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0052	0.0052
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0174	0.3396	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0052	0.0052
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.1449	0.1413
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.0559	0.0559
Echinococcus granulosus	geminin	0.0344	0.7517	0.7507
Brugia malayi	beta-lactamase family protein	0.0035	0.0052	0.0098
Onchocerca volvulus	Glucosylceramidase homolog	0.0165	0.3178	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0447	1	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0559	0.1062
Brugia malayi	beta-lactamase	0.0035	0.0052	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0052	0.0052
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0696	0.0696
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0696	0.0657
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0251	0.5265	0.5265
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0054	0.0498	0.0458
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0372	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0052	0.0052
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0056	0.0559	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0052	0.0098
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0052	0.0052
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.3178	0.5997
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0696	0.0696
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.1449	0.2753
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1449	0.1449
Toxoplasma gondii	ABC1 family protein	0.0035	0.0052	0.5
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0053	0.0467	0.0467
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0052	0.0052
Schistosoma mansoni	lipoxygenase	0.0054	0.0498	0.0498
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0559	0.1517
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0056	0.0559	0.1101
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0052	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0042	0.0042
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5265	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5265	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0447	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0372	0.0372
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0052	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0696	0.0696
Entamoeba histolytica	hypothetical protein	0.0035	0.0042	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.3178	0.5997
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.3178	0.5997
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0696	0.0696
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0052	0.001
Brugia malayi	hypothetical protein	0.0035	0.0042	0.0079
Brugia malayi	TAR-binding protein	0.0062	0.0696	0.1323
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0559	0.1517
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.1449	0.1413
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5265	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.3392	0.6408
Entamoeba histolytica	hypothetical protein	0.0035	0.0042	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1730722

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 1544127