TDR Targets

Basic information

Technical information

TDR Targets ID: 1325851
Name: MLS000850026
MW: 495.68 | Formula: C25H25N3O2S3
H donors: 0 H acceptors: 3 LogP: 5.21 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1scc(n1)c1ccc(s1)S(=O)(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChi: 1S/C25H25N3O2S3/c1-19-26-22(18-31-19)23-12-13-24(32-23)33(29,30)28-16-14-27(15-17-28)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,25H,14-17H2,1H3
InChiKey: YFLCNVNLHPKDNW-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

SMR000456044
Oprea1_495685
1-benzhydryl-4-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}piperazine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	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	multiple endocrine neoplasia I		No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
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
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
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	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
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_131570	All targets in OG5_131570
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206

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 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	choline ethanolamine kinase, putative	0.0038	0.0515	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.2203	0.2818
Onchocerca volvulus	Putative choline\/ethanolamine kinase	0.0038	0.0515	1
Trypanosoma cruzi	choline kinase	0.0038	0.0515	1
Schistosoma mansoni	cpg binding protein	0.0039	0.0542	0.0431
Echinococcus granulosus	histone lysine methyltransferase setb	0.0021	0.0176	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0792	0.0864
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0029	0.0339	0.0214
Plasmodium falciparum	choline kinase	0.0389	0.7819	1
Schistosoma mansoni	cpg binding protein	0.0039	0.0542	0.0431
Schistosoma mansoni	hypothetical protein	0.0494	1	1
Echinococcus multilocularis	protein patched	0.0051	0.0792	0.0673
Schistosoma mansoni	patched 1	0.0051	0.0792	0.0685
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0587	0.0597
Echinococcus multilocularis	zinc finger protein	0.0026	0.0264	0.0138
Schistosoma mansoni	choline/ethanolamine kinase	0.0038	0.0515	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1507	0.1793
Schistosoma mansoni	bromodomain containing protein	0.0078	0.1362	0.126
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0453	0.0423
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1031	0.1174
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0038	0.0515	0.0504
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1261	0.1159
Schistosoma mansoni	hypothetical protein	0.0049	0.0754	0.0646
Onchocerca volvulus		0.0038	0.0515	1
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.3264	0.3177
Schistosoma mansoni	hypothetical protein	0.0019	0.0128	0.0012
Schistosoma mansoni	hypothetical protein	0.0049	0.0754	0.0646
Echinococcus granulosus	expressed conserved protein	0.0112	0.2054	0.1951
Brugia malayi	Choline/ethanolamine kinase family protein	0.0038	0.0515	0.0659
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0755	0.0815
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0175	0.0062
Leishmania major	choline/ethanolamine kinase, putative	0.0038	0.0515	1
Echinococcus multilocularis	cpg binding protein	0.0039	0.0542	0.0419
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0983	0.1112
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0029	0.0339	0.0226
Schistosoma mansoni	hypothetical protein	0.0019	0.0128	0.0012
Brugia malayi	PHD-finger family protein	0.0032	0.0398	0.0509
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.025	0.0159
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0176	0.0061
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.2242	0.2151
Trypanosoma brucei	choline kinase	0.0038	0.0515	1
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0792	0.0673
Giardia lamblia	Ethanolamine kinase, putative	0.0038	0.0515	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0515	0.0504
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0942	0.0825
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.2203	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0021	0.016	0.0033
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0069	0.1157	0.0879
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0021	0.0176	0.0049
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0634	0.0513
Loa Loa (eye worm)	hypothetical protein	0.0119	0.2203	0.2698
Echinococcus multilocularis	choline:ethanolamine kinase	0.0389	0.7819	0.7791
Schistosoma mansoni	hypothetical protein	0.0019	0.0128	0.0012
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.2203	0.2102
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0983	0.1258
Echinococcus granulosus	cpg binding protein	0.0039	0.0542	0.0419
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0389	0.7819	1
Echinococcus multilocularis	dnaJ subfamily B	0.0494	1	1
Brugia malayi	Choline/ethanolamine kinase family protein	0.0038	0.0515	0.0659
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0389	0.7819	1
Leishmania major	choline kinase	0.0038	0.0515	1
Schistosoma mansoni	choline kinase	0.0038	0.0515	0.0404
Schistosoma mansoni	choline/ethanolamine kinase	0.0038	0.0515	0.0404
Loa Loa (eye worm)	hypothetical protein	0.006	0.0983	0.1112
Schistosoma mansoni	zinc finger protein	0.0026	0.0264	0.015
Plasmodium vivax	choline kinase, putative	0.0389	0.7819	1
Brugia malayi	CHE-14 protein	0.0051	0.0792	0.1013
Schistosoma mansoni	hypothetical protein	0.0025	0.025	0.0135
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0074	0.1272	0.1159
Schistosoma mansoni	hypothetical protein	0.0049	0.0754	0.0646
Echinococcus granulosus	ethanolamine kinase 2	0.0038	0.0515	0.0392
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0792	0.0864
Echinococcus granulosus	choline:ethanolamine kinase	0.0389	0.7819	0.7791
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.016	0.0045
Schistosoma mansoni	hypothetical protein	0.0049	0.0754	0.0646
Echinococcus granulosus	zinc finger protein	0.0026	0.0264	0.0138
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0128	0.0163
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0792	0.0673
Loa Loa (eye worm)	choline Kinase A	0.0038	0.0515	0.0504
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.3264	0.3177
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0983	0.1258
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0128	0.0163
Schistosoma mansoni	cpg binding protein	0.0035	0.0453	0.0341
Echinococcus multilocularis	expressed conserved protein	0.0112	0.2054	0.1951
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0021	0.016	0.0033
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.016	0.0045
Trypanosoma brucei	choline/ethanolamine kinase	0.0038	0.0515	1
Brugia malayi	Bromodomain containing protein	0.0093	0.1656	0.2117
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0792	0.0673
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0453	0.0579
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0695	0.0738
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0844	0.0931
Echinococcus granulosus	fetal alzheimer antigen falz	0.0029	0.0339	0.0214
Echinococcus multilocularis	ethanolamine kinase 2	0.0038	0.0515	0.0392
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0587	0.0751
Brugia malayi	Bromodomain containing protein	0.0046	0.0693	0.0887
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0634	0.0513
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.2203	0.2102
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0176	0.0062
Schistosoma mansoni	hypothetical protein	0.0019	0.0128	0.0012
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0074	0.1272	0.1159
Brugia malayi	Choline/ethanolamine kinase family protein	0.0389	0.7819	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0176	0.0061
Schistosoma mansoni	hypothetical protein	0.0041	0.0587	0.0477

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 2.8184 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)	7.9433 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.2753 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	56.2341 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	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: CHEMBL1467466

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 1325851