TDR Targets

Basic information

Technical information

TDR Targets ID: 1281157
Name: 3-[4-(3,5-dichloropyridin-4-yl)piperazine-1-c arbonyl]-10,10-dioxothioxanthen-9-one
MW: 502.37 | Formula: C23H17Cl2N3O4S
H donors: 0 H acceptors: 5 LogP: 3.47 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1)N1CCN(CC1)c1c(Cl)cncc1Cl
InChi: 1S/C23H17Cl2N3O4S/c24-17-12-26-13-18(25)21(17)27-7-9-28(10-8-27)23(30)14-5-6-16-20(11-14)33(31,32)19-4-2-1-3-15(19)22(16)29/h1-6,11-13H,7-10H2
InChiKey: FEOAEBRKMZUBSE-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

3-[4-(3,5-dichloro-4-pyridyl)piperazine-1-carbonyl]-10,10-dioxo-thioxanthen-9-one
3-[[4-(3,5-dichloro-4-pyridyl)-1-piperazinyl]-oxomethyl]-10,10-dioxo-9-thioxanthenone
3-[4-(3,5-dichloro-4-pyridyl)piperazine-1-carbonyl]-10,10-diketo-thioxanthen-9-one
3-[4-(3,5-dichloropyridin-4-yl)piperazin-1-yl]carbonyl-10,10-dioxo-thioxanthen-9-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0105	0.0802	0.0528
Echinococcus granulosus	BC026374 protein S09 family	0.0105	0.0802	0.0528
Brugia malayi	Carboxylesterase family protein	0.0105	0.0802	0.0802
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0802	0.0802
Echinococcus multilocularis	acetylcholinesterase	0.0624	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0105	0.0802	0.0528
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0105	0.0802	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0624	1	1
Onchocerca volvulus		0.0105	0.0802	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.2563	0.2341
Brugia malayi	hypothetical protein	0.0105	0.0802	0.0802
Echinococcus granulosus	para nitrobenzyl esterase	0.0105	0.0802	0.0528
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0105	0.0802	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0105	0.0802	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.2563	0.2341
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0802	0.0802
Echinococcus multilocularis	neuroligin	0.0105	0.0802	0.0528
Onchocerca volvulus		0.0105	0.0802	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0105	0.0802	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0105	0.0802	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0624	1	1
Onchocerca volvulus		0.0105	0.0802	0.5
Onchocerca volvulus		0.0105	0.0802	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0802	0.0802
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0105	0.0802	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0624	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0289	0.0289
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0105	0.0802	0.0528
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0105	0.0802	0.0528
Onchocerca volvulus		0.0105	0.0802	0.5
Echinococcus granulosus	geminin	0.0205	0.2563	0.2341
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0802	0.0802
Brugia malayi	RNA binding protein	0.0076	0.0289	0.0289
Echinococcus multilocularis	carboxylesterase 5A	0.0624	1	1
Loa Loa (eye worm)	carboxylesterase	0.0105	0.0802	0.0802
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0624	1	1
Brugia malayi	Carboxylesterase family protein	0.0624	1	1
Echinococcus granulosus	acetylcholinesterase	0.0624	1	1
Schistosoma mansoni	acetylcholinesterase	0.0105	0.0802	0.0528
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0105	0.0802	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0802	0.0802
Echinococcus multilocularis	acetylcholinesterase	0.0624	1	1
Echinococcus granulosus	neuroligin	0.0105	0.0802	0.0528
Echinococcus multilocularis	para nitrobenzyl esterase	0.0105	0.0802	0.0528
Loa Loa (eye worm)	carboxylesterase	0.0624	1	1
Echinococcus multilocularis	geminin	0.0205	0.2563	0.2341
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0802	0.0802
Schistosoma mansoni	BC026374 protein (S09 family)	0.0105	0.0802	0.0528
Brugia malayi	Carboxylesterase family protein	0.0105	0.0802	0.0802
Loa Loa (eye worm)	hypothetical protein	0.0624	1	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0289	0.0289
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0105	0.0802	0.0528
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0289	0.0289
Brugia malayi	TAR-binding protein	0.0076	0.0289	0.0289
Echinococcus granulosus	acetylcholinesterase	0.0624	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0105	0.0802	0.0528
Schistosoma mansoni	gliotactin	0.0105	0.0802	0.0528
Brugia malayi	Carboxylesterase family protein	0.0105	0.0802	0.0802
Loa Loa (eye worm)	carboxylesterase	0.0105	0.0802	0.0802
Brugia malayi	Carboxylesterase family protein	0.0105	0.0802	0.0802
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0802	0.0802

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	9.2 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	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: CHEMBL1381804

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1281157