TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.407 | Formula: C16H20N2O2S
H donors: 2 H acceptors: 2 LogP: 2.97 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=S(=O)(NCCc1ccccc1)NCCc1ccccc1
InChi: 1S/C16H20N2O2S/c19-21(20,17-13-11-15-7-3-1-4-8-15)18-14-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChiKey: YPZZAIYKVIZNIS-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

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
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1288	0.0749	0.1867
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0445	0.0211	0.1797
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0363	0.0159	0.0066
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0735	0.0396	0.4619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1265	0.0735	0.9776
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1247	0.0723	0.9597
Trichomonas vaginalis	conserved hypothetical protein	0.0783	0.0427	0.5085
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0706	0.0378	0.0287
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1265	0.0735	0.9776
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1288	0.0749	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0363	0.0159	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0475	0.023	0.307
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.139	0.0815	0.0728
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0261	0.0094	0.0058
Loa Loa (eye worm)	phosphatidylinositol 3	0.0261	0.0094	0.1249
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.029	0.0112	0.0113
Entamoeba histolytica	hypothetical protein	0.0918	0.0513	0.6396
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.085	0.047	0.5732
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0559	0.0284	0.2906
Loa Loa (eye worm)	hypothetical protein	0.0261	0.0094	0.1249
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0522	0.0261	0.0169
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1251	0.0726	0.9643
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0363	0.0159	0.205
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1288	0.0749	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0297	0.0117	0.0357
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1288	0.0749	0.2007
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0363	0.0159	0.0997
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0363	0.0159	0.0907
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.139	0.0815	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0363	0.0159	0.0186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1247	0.0723	0.9598
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0363	0.0159	0.0997
Trypanosoma cruzi	hypothetical protein, conserved	0.5502	0.3439	1
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0363	0.0159	0.0066
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1329	0.0775	0.2084
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0918	0.0513	0.6396
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0491	0.0241	0.2242
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1247	0.0723	0.9598
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1228	0.0711	0.9419
Trichomonas vaginalis	conserved hypothetical protein	0.0522	0.0261	0.2548
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0261	0.0094	0.1207
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0363	0.0159	0.0907
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1046	0.0595	0.1547
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.127	0.0738	0.1834
Loa Loa (eye worm)	hypothetical protein	0.0706	0.0378	0.5041
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0727	0.0392	0.4543
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1046	0.0595	0.7641
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0363	0.0159	0.0997
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1265	0.0735	0.9776
Toxoplasma gondii	FATC domain-containing protein	0.0735	0.0396	0.4724
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.125	0.0725	0.9628
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0363	0.0159	0.102
Onchocerca volvulus		0.0261	0.0094	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0491	0.0241	0.2242
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1247	0.0723	0.9597
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1247	0.0723	0.9598
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0783	0.0427	0.5202
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.139	0.0815	0.0728
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1228	0.0711	0.9419
Leishmania major	phosphatidylinositol kinase related protein, putative	0.029	0.0112	0.0053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0824	0.0453	0.5487
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1288	0.0749	0.0662
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0491	0.0241	0.2039
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0785	0.0428	0.5104
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0475	0.023	0.0463
Loa Loa (eye worm)	phosphatidylinositol 3	0.1288	0.0749	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.125	0.0725	0.9628
Trichomonas vaginalis	PIKK family atypical protein kinase	0.127	0.0738	0.9821
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1228	0.0711	0.9419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1247	0.0723	0.9597
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1046	0.0595	0.7641
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.578	1	1
Loa Loa (eye worm)	hypothetical protein	0.0522	0.0261	0.3479
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0491	0.0241	0.2242
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0261	0.0094	0.5
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0687	0.0366	0.0275
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1288	0.0749	0.1867
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0363	0.0159	1
Entamoeba histolytica	hypothetical protein	0.0735	0.0396	0.4619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1265	0.0735	0.9776
Loa Loa (eye worm)	hypothetical protein	0.0359	0.0156	0.2082
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0735	0.0396	0.42
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1265	0.0735	0.9776
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0706	0.0378	0.4872
Brugia malayi	FAT domain containing protein	0.0522	0.0261	0.3362
Trichomonas vaginalis	conserved hypothetical protein	0.0445	0.0211	0.1797
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0261	0.0094	0.1207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1265	0.0735	0.9776
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0363	0.0159	0.0252
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1288	0.0749	1
Schistosoma mansoni	hypothetical protein	0.0522	0.0261	0.2317
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1288	0.0749	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0743	0.0401	0.4691
Entamoeba histolytica	protein kinase rad3, putative	0.0706	0.0378	0.4334
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1265	0.0735	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0743	0.0401	0.4691
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0491	0.0241	0.2242
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0687	0.0366	0.4717
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1288	0.0749	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0766	0.0416	0.4915
Trichomonas vaginalis	PIKK family atypical protein kinase	0.127	0.0738	0.9821
Trichomonas vaginalis	PIKK family atypical protein kinase	0.127	0.0738	0.9821
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0743	0.0401	0.4691
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0735	0.0396	0.0958
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1288	0.0749	0.9094
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1288	0.0749	0.2007
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1329	0.0775	0.2084
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1288	0.0749	0.0662
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0261	0.0094	0.1249
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0491	0.0241	0.3103
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0345	0.0147	0.1899
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0491	0.0241	0.2242
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0687	0.0366	0.0275
Loa Loa (eye worm)	phosphatidylinositol 3	0.0261	0.0094	0.1249
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1046	0.0595	0.7669
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1046	0.0595	0.7641
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1329	0.0775	0.9455
Echinococcus multilocularis	serine protein kinase ATM	0.0735	0.0396	0.0306
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1329	0.0775	0.0688
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1288	0.0749	0.9664
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1046	0.0595	0.1547
Loa Loa (eye worm)	hypothetical protein	0.0687	0.0366	0.4881
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0261	0.0094	0.1207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0727	0.0392	0.4543
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0706	0.0378	0.4334
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.085	0.047	0.5732
Loa Loa (eye worm)	phosphatidylinositol 3	0.0261	0.0094	0.1249
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0363	0.0159	0.2121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1288	0.0749	1
Echinococcus granulosus	serine protein kinase ATM	0.0735	0.0396	0.0306
Mycobacterium leprae	conserved hypothetical protein	0.0261	0.0094	0.5
Giardia lamblia	GTOR	0.1288	0.0749	1
Echinococcus multilocularis	Zinc finger, PHD finger	0.0363	0.0159	0.0066
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.125	0.0725	0.1798
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0363	0.0159	0.102
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0363	0.0159	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.127	0.0738	0.1972
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.127	0.0738	0.9822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.127	0.0738	0.9821
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0261	0.0094	0.0058
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1251	0.0726	0.9643
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0261	0.0094	0.0058
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1228	0.0711	0.1759
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1329	0.0775	1
Onchocerca volvulus		0.0261	0.0094	0.5
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0363	0.0159	0.0997
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0722	0.0388	0.4487
Leishmania major	hypothetical protein, conserved	0.5762	0.3605	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0363	0.0159	0.0066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.0105	0.0178
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0389	0.0175	0.1245
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1046	0.0595	0.7641
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1228	0.0711	0.9419
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0363	0.0159	0.0997
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0735	0.0396	0.5113
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0522	0.0261	0.0169
Loa Loa (eye worm)	phosphatidylinositol 3	0.125	0.0725	0.9674
Loa Loa (eye worm)	phosphatidylinositol 3	0.0261	0.0094	0.1249
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0706	0.0378	0.3941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1265	0.0735	0.9776
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1288	0.0749	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1329	0.0775	0.0688
Loa Loa (eye worm)	phosphatidylinositol 3	0.023	0.0074	0.0991
Loa Loa (eye worm)	phosphatidylinositol 3	0.1263	0.0733	0.9782
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0261	0.0094	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0783	0.0427	0.5699
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0747	0.0404	0.4736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1247	0.0723	0.9598
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1228	0.0711	0.9419
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0706	0.0378	0.0287
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0363	0.0159	0.0186
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0363	0.0159	0.0997
Trichomonas vaginalis	PIKK family atypical protein kinase	0.127	0.0738	0.9821
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0735	0.0396	0.4619
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0491	0.0241	0.0495
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0491	0.0241	0.2242
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0706	0.0378	0.0902
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0802	0.0439	0.5264

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antiparasitic activity against Trypanosoma cruzi T2 epimastigotes assessed as growth inhibition at 25 uM after 5 days	ChEMBL.	20889239
Inhibition (binding)	= 0 %	Inhibition of Trypanosoma cruzi triosephosphate isomerase at 400 uM after 2 hrs	ChEMBL.	20889239
Ki (binding)	> 200 uM	Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay	ChEMBL.	23266178
Ki (binding)	> 200 uM	Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay	ChEMBL.	23266178
Ki (binding)	> 200 uM	Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay	ChEMBL.	23266178
Ki (binding)	> 200 uM	Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay	ChEMBL.	23266178
Ki (binding)	> 200 uM	Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay	ChEMBL.	23266178

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: CHEMBL1630902

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1467413