TDR Targets

Basic information

Technical information

TDR Targets ID: 1431668
Name: T5262071
MW: 370.53 | Formula: C17H26N2O3S2
H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cc1ccc(s1)S(=O)(=O)N1CCCC1)NC1CCCCCC1
InChi: 1S/C17H26N2O3S2/c20-16(18-14-7-3-1-2-4-8-14)13-15-9-10-17(23-15)24(21,22)19-11-5-6-12-19/h9-10,14H,1-8,11-13H2,(H,18,20)
InChiKey: INIOGEOVEMHGIL-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

MLS000568622
SMR000154735
ZINC02622577

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed), eta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania mexicana	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania infantum	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Candida albicans	similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions	Get druggable targets OG5_128521	All targets in OG5_128521
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania mexicana		Get druggable targets OG5_128521	All targets in OG5_128521
Neospora caninum	Pc21g17280 protein, related	Get druggable targets OG5_128521	All targets in OG5_128521
Echinococcus multilocularis	dna polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania infantum	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma japonicum	ko:K03509 DNA polymerase eta subunit, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma brucei gambiense	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Brugia malayi	ImpB/MucB/SamB family protein	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania braziliensis	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Candida albicans	similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma japonicum	ko:K03509 DNA polymerase eta subunit, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania major	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma mansoni	DNA polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma brucei	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma cruzi	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Toxoplasma gondii	ImpB/MucB/SamB family protein	Get druggable targets OG5_128521	All targets in OG5_128521
Cryptosporidium parvum	DinB/family X-type DNA polymerase	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma cruzi	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania braziliensis	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania major	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Echinococcus granulosus	dna polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521

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
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0157	0.2236	0.2236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.4852	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0173	0.2576	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1184	0.1184
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0157	0.2236	0.2236
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0098	0.0943	0.0943
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0173	0.2576	0.2576
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.5438	0.5335
Trichomonas vaginalis	conserved hypothetical protein	0.0109	0.1184	0.0984
Trypanosoma cruzi	target of rapamycin kinase 3	0.0411	0.7724	0.7724
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0411	0.7715	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.4861	0.4745
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0098	0.0943	0.0943
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0157	0.2236	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0308	0.5504	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.4852	0.4735
Loa Loa (eye worm)	phosphatidylinositol 3	0.0516	1	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1767	0.1767
Echinococcus multilocularis	serine protein kinase ATM	0.0098	0.0943	0.0943
Brugia malayi	FAT domain containing protein	0.0075	0.0463	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0222	0.0222
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0157	0.2236	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0943	0.0943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0411	0.7715	0.7663
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0075	0.0463	0.0463
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0157	0.2236	0.2236
Leishmania major	peptidylprolyl isomerase-like protein	0.0157	0.2236	0.2236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0943	0.0737
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0516	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0098	0.0943	0.0943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0384	0.7138	0.7073
Leishmania major	fk506-binding protein 1-like protein	0.0157	0.2236	0.2236
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0157	0.2236	0.2236
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0384	0.7138	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.4861	0.4745
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0098	0.0943	0.0943
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0516	1	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0173	0.2576	0.2576
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0173	0.2576	0.2407
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0157	0.2236	0.2236
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0173	0.2576	0.2576
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0516	1	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0411	0.7724	0.7724
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0157	0.2236	0.5
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0136	0.1767	0.1767
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0139	0.1827	0.1641
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0173	0.2576	0.2576
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0463	0.0463
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0173	0.2576	0.2407
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0157	0.2236	0.2236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0173	0.2576	0.2407
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0157	0.2236	0.206
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0516	1	1
Trichomonas vaginalis	fk506-binding protein, putative	0.0157	0.2236	0.206
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0098	0.0943	0.0943
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0098	0.0943	0.0943
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0214	0.347	0.347
Schistosoma mansoni	hypothetical protein	0.0075	0.0463	0.0463
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0157	0.2236	0.2236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0516	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0516	1	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0173	0.2576	0.2576
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0173	0.2576	0.2407
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0173	0.2576	0.2576
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0308	0.5504	0.5402
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0157	0.2236	0.2236
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0098	0.0943	0.0943
Giardia lamblia	GTOR	0.0516	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0943	0.0737
Loa Loa (eye worm)	phosphatidylinositol 3	0.0173	0.2576	0.2576
Schistosoma mansoni	immunophilin	0.0157	0.2236	0.2236
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0064	0.0222	0.0222
Schistosoma mansoni	immunophilin	0.0136	0.1767	0.1767
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0411	0.7715	0.7663
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0516	1	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0157	0.2236	0.2236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0516	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0384	0.7138	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0384	0.7138	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0308	0.5504	0.5402
Echinococcus multilocularis	fk506 binding protein	0.0157	0.2236	0.2236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.4852	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0305	0.5438	0.5335
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0173	0.2576	0.2576
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0516	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0098	0.0943	0.0943
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0173	0.2576	0.2576
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0157	0.2236	0.206
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0384	0.7138	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0335	0.6081	0.5992
Loa Loa (eye worm)	hypothetical protein	0.0105	0.1106	0.1106
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0157	0.2236	0.2236
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0136	0.1767	0.1767
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0384	0.7138	0.7073
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0109	0.1184	0.039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.4861	0.4745
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0516	1	1
Schistosoma mansoni	immunophilin	0.0157	0.2236	0.2236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0384	0.7138	0.7073
Trichomonas vaginalis	immunophilin, putative	0.0157	0.2236	0.206
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0384	0.7138	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0346	0.6323	0.6239
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0157	0.2236	0.2236
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0157	0.2236	0.1428
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0411	0.7715	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.4861	0.4745
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0157	0.2236	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0411	0.7724	0.7724
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0173	0.2576	0.2576
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0157	0.2236	0.2236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0441	0.8367	0.833
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0098	0.0943	0.0943
Loa Loa (eye worm)	FKBP5 protein	0.0157	0.2236	0.2236
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0516	1	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0516	1	1
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0157	0.2236	0.5
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0157	0.2236	0.1428
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0173	0.2576	0.2576
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0516	1	1
Echinococcus granulosus	serine protein kinase ATM	0.0098	0.0943	0.0943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0943	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0516	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0244	0.4113	0.4113
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0075	0.0463	0.0463
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.0463	0.0247
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0411	0.7715	0.7663

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	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)	23.9341 uM	PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	60.1198 uM	PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638]	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: CHEMBL1575299

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 1431668