TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 506.569 | Formula: C24H30N2O8S
H donors: 1 H acceptors: 2 LogP: 3.46 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COCOc1c2c(/C(=N/NS(=O)(=O)C)/C3=C2CCCC3)c(c2c1cccc2OCOC)OCOC
InChi: 1S/C24H30N2O8S/c1-29-12-32-18-11-7-10-17-19(18)24(34-14-31-3)21-20(23(17)33-13-30-2)15-8-5-6-9-16(15)22(21)25-26-35(4,27)28/h7,10-11,26H,5-6,8-9,12-14H2,1-4H3/b25-22+
InChiKey: ZGAAGSLKYZTKCF-YYDJUVGSSA-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
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0095	0.5
Brugia malayi	beta-lactamase	0.0039	0.0095	0.1106
Brugia malayi	beta-lactamase family protein	0.0039	0.0095	0.1106
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0016	0.0011	0.07
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0095	0.1221
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.1064	0.3766	0.3517
Schistosoma mansoni	hypothetical protein	0.0058	0.0164	0.0164
Schistosoma mansoni	nAChR subunit	0.0016	0.0011	0.0011
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.008	0.024	0.024
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0068	0.087
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.2804	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0095	0.1221
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0016	0.0011	0.07
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0095	0.5
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0016	0.0011	0.07
Leishmania major	hypothetical protein, conserved	0.0039	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0143	0.1848
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0017	0.0015	0.089
Echinococcus granulosus	nAChR subunit	0.0016	0.0011	0.07
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0045	0.0116	0.0116
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0071	0.0071
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.2804	1	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0067	0.4062
Onchocerca volvulus		0.0258	0.0877	1
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.003	0.0063	0.0803
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0095	0.5
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0016	0.0011	0.07
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0095	0.1221
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0095	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0226	0.0765	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0016	0.0011	0.07
Schistosoma mansoni	hypothetical protein	0.0015	0.001	0.001
Onchocerca volvulus		0.0039	0.0095	0.0963
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0016	0.0011	0.07
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0016	0.0011	0.0129
Trichomonas vaginalis	set domain proteins, putative	0.0258	0.0877	0.1284
Echinococcus multilocularis	glycine receptor subunit beta	0.0016	0.0011	0.07
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0016	0.0011	0.0011
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0016	0.0011	0.0011
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0016	0.0011	0.07
Schistosoma mansoni	nAChR subunit	0.0016	0.0011	0.0011
Echinococcus granulosus	zinc finger protein	0.0015	0.0007	0.0409
Echinococcus multilocularis	nAChR subunit	0.0016	0.0011	0.07
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0095	0.5
Onchocerca volvulus		0.0032	0.0071	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0174	0.2261
Schistosoma mansoni	zinc finger protein	0.0015	0.0007	0.0007
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0016	0.0011	0.07
Brugia malayi	PHD-finger family protein	0.0018	0.0021	0.0125
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0016	0.0011	0.07
Toxoplasma gondii	cathepsin CPC1	0.2804	1	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0071	0.4323
Brugia malayi	Bromodomain containing protein	0.0056	0.0154	0.1892
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0095	0.5
Giardia lamblia	Encystation-specific protease	0.1064	0.3766	0.3517
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0095	0.5784
Loa Loa (eye worm)	ACC-1 protein	0.0016	0.0011	0.0129
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.2804	1	1
Echinococcus multilocularis	geminin	0.0058	0.0164	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0016	0.0011	0.0011
Echinococcus multilocularis	glycine receptor subunit beta	0.0016	0.0011	0.07
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0017	0.0015	0.0015
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0016	0.0011	0.07
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0027	0.005	0.306
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0044	0.0113	0.6913
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0095	0.1221
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.1064	0.3766	0.3517
Schistosoma mansoni	hypothetical protein	0.0058	0.0164	0.0164
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0095	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0016	0.0011	0.07
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0095	0.5784
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Schistosoma mansoni	nAChR subunit	0.0016	0.0011	0.0011
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0016	0.0011	0.0129
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0095	0.0095
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0061	0.0174	0.3168
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.2804	1	1
Echinococcus multilocularis	zinc finger protein	0.0015	0.0007	0.0409
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0095	0.1221
Schistosoma mansoni	nAChR subunit	0.0016	0.0011	0.0011
Schistosoma mansoni	nAChR subunit	0.0016	0.0011	0.0011
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0016	0.0011	0.07
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.1064	0.3766	0.3722
Schistosoma mansoni	nAChR subunit	0.0016	0.0011	0.0011
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0095	0.5
Toxoplasma gondii	preprocathepsin c precursor, putative	0.2804	1	1
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0095	0.5
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.2804	1	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0016	0.0011	0.07
Echinococcus granulosus	geminin	0.0058	0.0164	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0016	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.008	0.024	0.3122
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0016	0.0011	0.07
Echinococcus granulosus	glycine receptor subunit beta	0.0016	0.0011	0.07
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0016	0.0011	0.07
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0095	0.1221
Loa Loa (eye worm)	ACC-1 protein	0.0016	0.0011	0.0129
Schistosoma mansoni	nAChR subunit	0.0016	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0095	0.1221
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.012	0.0384	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0016	0.0011	0.07
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0016	0.0011	0.07
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0016	0.0011	0.07
Onchocerca volvulus		0.008	0.024	0.264
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Onchocerca volvulus		0.008	0.024	0.264
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0057	0.0721
Echinococcus granulosus	histone lysine methyltransferase setb	0.0045	0.0116	0.7087
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.174	0.6188	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0045	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0214	0.2778
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0016	0.0011	0.07
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0071	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.025	0.0851	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0045	0.0116	0.7087
Brugia malayi	beta-lactamase family protein	0.0039	0.0095	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.008	0.024	0.3122
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0095	0.1106
Onchocerca volvulus		0.0039	0.0095	0.0963
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.008	0.024	0.024
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Toxoplasma gondii	ABC1 family protein	0.0039	0.0095	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Brugia malayi	Cation transporter family protein	0.008	0.024	0.3032
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0095	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0061	0.0174	0.3168
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0044	0.0113	0.6913
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0095	0.1221
Brugia malayi	Bromodomain containing protein	0.0028	0.0056	0.0597
Brugia malayi	Pre-SET motif family protein	0.0226	0.0765	1
Toxoplasma gondii	cathepsin CPC2	0.1064	0.3766	0.3722
Mycobacterium ulcerans	lipase LipD	0.0039	0.0095	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0017	0.0015	0.089
Loa Loa (eye worm)	LGC-31 protein	0.0016	0.0011	0.0129
Brugia malayi	Pre-SET motif family protein	0.0032	0.0071	0.0789
Onchocerca volvulus		0.0039	0.0095	0.0963
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0016	0.0011	0.07
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0116	0.1501
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0027	0.005	0.306
Echinococcus granulosus	glycine receptor subunit beta	0.0016	0.0011	0.07
Schistosoma mansoni	bromodomain containing protein	0.0047	0.0123	0.0123
Onchocerca volvulus		0.008	0.024	0.264
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0016	0.0011	0.07
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0016	0.0011	0.0129
Loa Loa (eye worm)	PHD-finger family protein	0.0015	0.001	0.0103

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	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: CHEMBL3392452

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 1923756