TDR Targets

Basic information

Technical information

TDR Targets ID: 1377766
Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoet hyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4 ,5-trimethoxybenzamide
MW: 515.562 | Formula: C22H21N5O6S2
H donors: 2 H acceptors: 5 LogP: 3.01 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1OC)OC)C(=O)NCc1nnc(o1)SCC(=O)Nc1nc2c(s1)cccc2
InChi: 1S/C22H21N5O6S2/c1-30-14-8-12(9-15(31-2)19(14)32-3)20(29)23-10-18-26-27-22(33-18)34-11-17(28)25-21-24-13-6-4-5-7-16(13)35-21/h4-9H,10-11H2,1-3H3,(H,23,29)(H,24,25,28)
InChiKey: DPFNMJVRPSAFHI-UHFFFAOYSA-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

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxy-benzamide
N-[[5-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
N-[[5-[[2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxy-benzamide
MLS000720313
SMR000236182

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0021	0.0611	0.0611
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.065	0.065
Echinococcus multilocularis	cpg binding protein	0.0039	0.1548	0.1548
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.1774	0.1774
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.1222	0.2924
Schistosoma mansoni	lamin	0.0033	0.1222	0.1222
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.1222	0.2469
Loa Loa (eye worm)	hypothetical protein	0.0049	0.207	0.5151
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0029	0.105	0.105
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1191	0.2844
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.3313	0.3313
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.133	0.3207
Loa Loa (eye worm)	hypothetical protein	0.0021	0.065	0.1422
Echinococcus granulosus	lamin	0.0033	0.1222	0.1222
Echinococcus granulosus	intermediate filament protein	0.0033	0.1222	0.1222
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0503	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0332	0.0588
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Schistosoma mansoni	zinc finger protein	0.0018	0.0503	0.0503
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.1222	0.2924
Brugia malayi	CXXC zinc finger family protein	0.0035	0.133	0.2735
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Schistosoma mansoni	bromodomain containing protein	0.0078	0.356	0.356
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.065	0.065
Echinococcus multilocularis	geminin	0.0205	1	1
Trypanosoma brucei	ISWI complex protein	0.0018	0.0503	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0074	0.3339	0.3339
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.1774	0.1774
Echinococcus granulosus	fetal alzheimer antigen falz	0.0029	0.105	0.105
Schistosoma mansoni	lamin	0.0033	0.1222	0.1222
Schistosoma mansoni	cpg binding protein	0.0039	0.1548	0.1548
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0649	0.142
Schistosoma mansoni	zinc finger protein	0.0026	0.0867	0.0867
Brugia malayi	PHD-finger family protein	0.0032	0.1196	0.2406
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.045	0.0571
Echinococcus granulosus	lamin dm0	0.0033	0.1222	0.1222
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0029	0.105	0.105
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.0832	0.19
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3917	1
Echinococcus multilocularis	zinc finger protein	0.0026	0.0867	0.0867
Echinococcus granulosus	histone lysine methyltransferase setb	0.0021	0.065	0.065
Leishmania major	hypothetical protein, conserved	0.0018	0.0503	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0611	0.0611
Onchocerca volvulus		0.0035	0.133	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1924	0.4768
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0503	0.5
Schistosoma mansoni	intermediate filament proteins	0.0033	0.1222	0.1222
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0021	0.0611	0.0611
Brugia malayi	Bromodomain containing protein	0.0046	0.192	0.4187
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1222	0.2924
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0074	0.3339	0.3339
Brugia malayi	Bromodomain containing protein	0.0093	0.4282	1
Echinococcus granulosus	cpg binding protein	0.0039	0.1548	0.1548
Schistosoma mansoni	hypothetical protein	0.0018	0.0503	0.0503
Brugia malayi	intermediate filament protein	0.0033	0.1222	0.2469
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0108	0.0108
Schistosoma mansoni	cpg binding protein	0.0035	0.133	0.133
Echinococcus multilocularis	lamin	0.0033	0.1222	0.1222
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0108	0.0108
Schistosoma mansoni	hypothetical protein	0.0025	0.0832	0.0832
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0362	0.0668
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.045	0.0899
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0611	0.0611
Echinococcus multilocularis	lamin dm0	0.0033	0.1222	0.1222
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2289	0.5725
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0016	0.0362	0.0362
Echinococcus multilocularis	musashi	0.0033	0.1222	0.1222
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0016	0.0362	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0332	0.0588
Schistosoma mansoni	cpg binding protein	0.0039	0.1548	0.1548
Echinococcus granulosus	zinc finger protein	0.0026	0.0867	0.0867
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0069	0.3058	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0021	0.065	0.065

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7079 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	= 0.7943 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	1.2995 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
Potency (functional)	2.0787 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1511384

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 1377766