TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.418 | Formula: C17H20N2O2S
H donors: 2 H acceptors: 2 LogP: 2.25 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=S(=O)(c1ccc2c(c1)CNCC2)NCCc1ccccc1
InChi: 1S/C17H20N2O2S/c20-22(21,19-11-8-14-4-2-1-3-5-14)17-7-6-15-9-10-18-13-16(15)12-17/h1-7,12,18-19H,8-11,13H2
InChiKey: YNEIOZXULUJAGP-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
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.03	0.4557	0.4557
Brugia malayi	cathepsin L-like precursor	0.0195	0.273	0.2546
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0075	0.0622	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1139	0.1139
Brugia malayi	Cathepsin L-like precursor	0.0195	0.273	0.2546
Brugia malayi	Papain family cysteine protease containing protein	0.0179	0.2449	0.2258
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0075	0.0622	0.0384
Plasmodium vivax	vivapain-2	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.03	0.4557	1
Leishmania major	cathepsin L-like protease	0.03	0.4557	1
Entamoeba histolytica	cysteine protease, putative	0.03	0.4557	1
Onchocerca volvulus	Cathepsin F homolog	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.024	0.3522	0.737
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0179	0.2449	0.4643
Brugia malayi	cathepsin L precursor	0.0075	0.0622	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1139	0.1139
Brugia malayi	fibroinase precursor	0.0075	0.0622	0.0384
Entamoeba histolytica	cysteine proteinase, putative	0.0179	0.2449	0.4643
Brugia malayi	Cathepsin L-like precursor	0.03	0.4557	0.442
Loa Loa (eye worm)	ctsf protein	0.03	0.4557	0.4557
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.0622	0.0384
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0195	0.273	0.2248
Loa Loa (eye worm)	fibroinase	0.03	0.4557	0.4557
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0075	0.0622	0.0384
Echinococcus multilocularis	cysteine protease	0.03	0.4557	0.4557
Echinococcus multilocularis	cysteine protease	0.03	0.4557	0.4557
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0622	0.0622
Plasmodium vivax	unspecified product	0.0179	0.2449	0.4643
Leishmania major	cathepsin L-like protease	0.03	0.4557	1
Brugia malayi	Papain family cysteine protease containing protein	0.03	0.4557	0.442
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.03	0.4557	0.4557
Schistosoma mansoni	cathepsin B (C01 family)	0.0075	0.0622	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0622	0.0622
Onchocerca volvulus		0.03	0.4557	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Echinococcus multilocularis	cathepsin L	0.0179	0.2449	0.2449
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.03	0.4557	1
Entamoeba histolytica	cysteine proteinase, putative	0.03	0.4557	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0195	0.273	0.2546
Loa Loa (eye worm)	hypothetical protein	0.0195	0.273	0.273
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0622	0.0622
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.0622	0.0384
Entamoeba histolytica	cysteine proteinase, putative	0.03	0.4557	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0195	0.273	0.2546
Toxoplasma gondii	cathepsin CPL	0.03	0.4557	1
Echinococcus granulosus	cathepsin l1	0.03	0.4557	0.442
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0104	0.1139	0.1139
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Echinococcus granulosus	cathepsin l cysteine peptidase	0.03	0.4557	0.442
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0622	0.0622
Loa Loa (eye worm)	cathepsin B	0.024	0.3522	0.3522
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Brugia malayi	Cathepsin L-like precursor	0.03	0.4557	0.442
Trypanosoma cruzi	cysteine peptidase, putative	0.03	0.4557	0.4197
Echinococcus multilocularis	cathepsin L	0.0075	0.0622	0.0622
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Trypanosoma cruzi	cysteine peptidase, putative	0.03	0.4557	0.4197
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0195	0.273	0.5357
Onchocerca volvulus		0.03	0.4557	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0179	0.2449	0.2258
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Schistosoma mansoni	subfamily C1A unassigned peptidase (C01 family)	0.0075	0.0622	0.0384
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0075	0.0622	0.0622
Onchocerca volvulus		0.0195	0.273	0.5357
Schistosoma mansoni	cathepsin C	0.0075	0.0622	0.0384
Onchocerca volvulus		0.03	0.4557	1
Entamoeba histolytica	cysteine proteinase 2	0.0179	0.2449	0.4643
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Entamoeba histolytica	cysteine proteinase, putative	0.0179	0.2449	0.4643
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.03	0.4557	0.4557
Entamoeba histolytica	cysteine proteinase, putative	0.0179	0.2449	0.4643
Entamoeba histolytica	cysteine proteinase, putative	0.0179	0.2449	0.4643
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.024	0.3522	0.3358
Echinococcus granulosus	cysteine protease	0.0179	0.2449	0.2258
Echinococcus granulosus	cathepsin b	0.061	1	1
Echinococcus granulosus	cathepsin b	0.061	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0179	0.2449	0.1949
Leishmania major	cathepsin L-like protease	0.03	0.4557	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.061	1	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0075	0.0622	0.0384
Trypanosoma cruzi	cysteine peptidase, putative	0.0179	0.2449	0.1949
Trypanosoma cruzi	cysteine peptidase, putative	0.03	0.4557	0.4197
Brugia malayi	cathepsin L-like cysteine proteinase	0.0075	0.0622	0.0384
Loa Loa (eye worm)	hypothetical protein	0.061	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0075	0.0622	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0141	0.0141
Brugia malayi	Cathepsin L-like precursor	0.0104	0.1139	0.0915
Echinococcus granulosus	cathepsin l1	0.0195	0.273	0.2546
Onchocerca volvulus		0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.03	0.4557	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0104	0.1139	0.0552
Trypanosoma cruzi	cysteine peptidase, putative	0.03	0.4557	0.4197
Trypanosoma cruzi	cruzipain precursor, putative	0.03	0.4557	0.4197
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0622	0.0622
Onchocerca volvulus		0.03	0.4557	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Schistosoma mansoni	cathepsin S (C01 family)	0.0075	0.0622	0.0384
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.061	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.2449	0.4643
Echinococcus granulosus	cathepsin L cysteine protease	0.0179	0.2449	0.2258
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.03	0.4557	0.4557
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Loa Loa (eye worm)	calpain family protein 1	0.0053	0.0247	0.0247
Entamoeba histolytica	cysteine proteinase 1, putative	0.0179	0.2449	0.4643
Entamoeba histolytica	cysteine proteinase, putative	0.0195	0.273	0.5357
Brugia malayi	Cathepsin L-like precursor	0.0195	0.273	0.2546
Schistosoma mansoni	cathepsin F (C01 family)	0.03	0.4557	0.442
Leishmania major	cathepsin L-like protease	0.03	0.4557	1
Schistosoma mansoni	cathepsin F (C01 family)	0.03	0.4557	0.442
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Trypanosoma brucei	cysteine peptidase C (CPC)	0.024	0.3522	0.509
Echinococcus multilocularis	cathepsin L cysteine protease	0.03	0.4557	0.4557
Echinococcus multilocularis	cathepsin L cysteine protease	0.03	0.4557	0.4557
Trypanosoma cruzi	cysteine protease, putative	0.0179	0.2449	0.1949
Plasmodium vivax	vivapain-2	0.03	0.4557	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0179	0.2449	0.1949
Giardia lamblia	Cathepsin B precursor	0.024	0.3522	1
Echinococcus multilocularis	calpain A	0.0053	0.0247	0.0247
Leishmania major	cathepsin L-like protease	0.03	0.4557	1
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Brugia malayi	Cathepsin L-like precursor	0.03	0.4557	0.442
Loa Loa (eye worm)	hypothetical protein	0.0195	0.273	0.273
Giardia lamblia	Cathepsin B precursor	0.024	0.3522	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0104	0.1139	0.0915
Brugia malayi	Cathepsin L-like precursor	0.03	0.4557	0.442
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0075	0.0622	0.0384
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.0622	0.0384
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Schistosoma mansoni	cathepsin s	0.0104	0.1139	0.0915
Schistosoma mansoni	subfamily C1A non-peptidase homologue (C01 family)	0.0075	0.0622	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0622	0.0622
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0247	0.0247
Brugia malayi	Cathepsin L-like precursor	0.03	0.4557	0.442
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Onchocerca volvulus	Cathepsin L homolog	0.03	0.4557	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0104	0.1139	0.0552
Brugia malayi	cathepsin F-like cysteine proteinase	0.0104	0.1139	0.0915
Plasmodium vivax	vivapain-1	0.0179	0.2449	0.4643
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0195	0.273	0.5357
Plasmodium vivax	vivapain-3	0.0179	0.2449	0.4643
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0075	0.0622	0.0622
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.024	0.3522	0.3093
Leishmania major	cysteine peptidase A (CPA)	0.03	0.4557	1
Echinococcus multilocularis	cathepsin b	0.061	1	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0075	0.0622	0.0384
Echinococcus granulosus	cathepsin L cysteine proteinase	0.03	0.4557	0.442
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Plasmodium falciparum	cysteine proteinase falcipain 3	0.03	0.4557	1
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0053	0.0247	0.0247
Leishmania major	cathepsin L-like protease	0.03	0.4557	1
Onchocerca volvulus	Cathepsin L homolog	0.03	0.4557	1
Brugia malayi	Cathepsin L-like precursor	0.03	0.4557	0.442
Onchocerca volvulus		0.03	0.4557	1
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0075	0.0622	0.0622
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Giardia lamblia	Cathepsin B precursor	0.024	0.3522	1
Loa Loa (eye worm)	hypothetical protein	0.03	0.4557	0.4557
Schistosoma mansoni	subfamily C1A unassigned peptidase (C01 family)	0.0075	0.0622	0.0384
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0179	0.2449	0.1949
Leishmania major	cathepsin L-like protease	0.03	0.4557	1
Toxoplasma gondii	cathepsin B	0.024	0.3522	0.737
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.0075	0.0622	0.0384
Onchocerca volvulus		0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.2449	0.4643
Echinococcus granulosus	cathepsin L	0.0075	0.0622	0.0384
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0075	0.0622	0.0384
Plasmodium vivax	unspecified product	0.0104	0.1139	0.1314
Leishmania major	cathepsin L-like protease	0.03	0.4557	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.061	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0075	0.0622	0.0384
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.03	0.4557	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.061	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0179	0.2449	0.2258
Echinococcus multilocularis	cathepsin b	0.061	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0179	0.2449	0.2258
Entamoeba histolytica	cysteine protease, putative	0.0179	0.2449	0.4643
Echinococcus granulosus	cathepsin L	0.0179	0.2449	0.2258
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.061	1	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1139	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0195	0.273	0.273
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.03	0.4557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.03	0.4557	1
Loa Loa (eye worm)	cysteine protease	0.03	0.4557	0.4557
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0179	0.2449	0.2258

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 6 %	In vitro % inhibition of Phenylethanolamine N-Methyltransferase at 10 E-6M, using partially purified, lyophilized PNMT preparation derived from rabbit adrenals	ChEMBL.	7401111
Inhibition (binding)	= 51 %	In vitro % inhibition of Phenylethanolamine N-Methyltransferase at 10 E-4M, using partially purified, lyophilized PNMT preparation derived from rabbit adrenals	ChEMBL.	7401111

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 289217