TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.908 | Formula: C20H19ClN4O3S
H donors: 3 H acceptors: 4 LogP: 3.45 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NCCC(=O)Nc1ccc2c(c1)[nH]nc2S(=O)(=O)c1cccc2c1cccc2.Cl
InChi: 1S/C20H18N4O3S.ClH/c21-11-10-19(25)22-14-8-9-16-17(12-14)23-24-20(16)28(26,27)18-7-3-5-13-4-1-2-6-15(13)18;/h1-9,12H,10-11,21H2,(H,22,25)(H,23,24);1H
InChiKey: UHVRBXNHNDKZAO-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_145685	All targets in OG5_145685
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_145685	All targets in OG5_145685

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
Trypanosoma cruzi	cysteine proteinase, putative	0.0264	0.2416	0.2899
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0496	0.4803	1
Leishmania major	cathepsin L-like protease	0.0496	0.4803	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0789	0.1233
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0496	0.4803	0.4357
Trypanosoma cruzi	cruzipain precursor, putative	0.0159	0.1335	0.0972
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0105	0.0789	0.1233
Leishmania major	cathepsin L-like protease	0.0496	0.4803	1
Leishmania major	cathepsin L-like protease	0.0496	0.4803	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0789	0.1233
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0105	0.0789	0.1233
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0275	0.2525	0.3093
Onchocerca volvulus	Cathepsin F homolog	0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Plasmodium vivax	unspecified product	0.0264	0.2416	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0338	0.3176	0.4961
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Echinococcus granulosus	cathepsin L	0.0264	0.2416	0.1766
Trypanosoma cruzi	cysteine peptidase, putative	0.0159	0.1335	0.0972
Entamoeba histolytica	cysteine proteinase 2	0.0264	0.2416	0.4054
Leishmania major	cathepsin L-like protease	0.0496	0.4803	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.1003	1	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0264	0.2416	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0338	0.3176	0.4961
Trypanosoma cruzi	cysteine peptidase, putative	0.0496	0.4803	0.7151
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1335	0.2085
Schistosoma mansoni	cathepsin F (C01 family)	0.0496	0.4803	0.7151
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0652	0.6401	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0789	0.1233
Giardia lamblia	Cathepsin B precursor	0.0275	0.2525	1
Leishmania major	cathepsin L-like protease	0.0496	0.4803	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0496	0.4803	0.4357
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1335	0.2085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.2416	0.4054
Onchocerca volvulus		0.0496	0.4803	1
Brugia malayi	cathepsin L precursor	0.0105	0.0789	0.1233
Brugia malayi	Papain family cysteine protease containing protein	0.0264	0.2416	0.3775
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0496	0.4803	0.7503
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Echinococcus granulosus	cathepsin l1	0.0338	0.3176	0.2591
Brugia malayi	cathepsin B-like cysteine proteinase	0.0652	0.6401	1
Entamoeba histolytica	cysteine proteinase, putative	0.0264	0.2416	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Echinococcus granulosus	cathepsin l1	0.0496	0.4803	0.4357
Echinococcus granulosus	cathepsin b	0.0652	0.6401	0.6093
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0105	0.0789	0.1233
Brugia malayi	Cathepsin L-like precursor	0.0496	0.4803	0.7503
Onchocerca volvulus	Cathepsin L homolog	0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0275	0.2525	0.4325
Loa Loa (eye worm)	ctsf protein	0.0496	0.4803	0.7503
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0652	0.6401	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0496	0.4803	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0496	0.4803	0.7151
Onchocerca volvulus	Cathepsin L homolog	0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Plasmodium vivax	vivapain-3	0.0264	0.2416	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.0105	0.0789	0.1233
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0264	0.2416	0.2899
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0264	0.2416	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0105	0.0789	0.1233
Entamoeba histolytica	cysteine proteinase, putative	0.0264	0.2416	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0264	0.2416	0.2899
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0496	0.4803	0.4357
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Schistosoma mansoni	cathepsin s	0.0159	0.1335	0.0972
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Echinococcus granulosus	cathepsin b	0.0652	0.6401	0.6093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0496	0.4803	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0496	0.4803	0.4357
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0496	0.4803	0.4357
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0789	0.1233
Brugia malayi	cathepsin L-like cysteine proteinase	0.0105	0.0789	0.1233
Brugia malayi	Cathepsin L-like precursor	0.0496	0.4803	0.7503
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Brugia malayi	cathepsin F-like cysteine proteinase	0.0105	0.0789	0.1233
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Plasmodium vivax	vivapain-2	0.0496	0.4803	1
Echinococcus multilocularis	cathepsin L	0.0264	0.2416	0.1766
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Echinococcus multilocularis	cysteine protease	0.0496	0.4803	0.4357
Onchocerca volvulus		0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.3176	0.5946
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0652	0.6401	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0159	0.1335	0.2085
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0275	0.2525	0.0455
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.0105	0.0789	0.1233
Brugia malayi	Papain family cysteine protease containing protein	0.0105	0.0789	0.1233
Echinococcus multilocularis	cathepsin b	0.0652	0.6401	0.6093
Loa Loa (eye worm)	hypothetical protein	0.0652	0.6401	1
Loa Loa (eye worm)	cysteine protease	0.0496	0.4803	0.7503
Brugia malayi	Cathepsin L-like precursor	0.0496	0.4803	0.7503
Entamoeba histolytica	cysteine proteinase, putative	0.0338	0.3176	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0264	0.2416	0.2899
Brugia malayi	Papain family cysteine protease containing protein	0.0105	0.0789	0.1233
Plasmodium vivax	vivapain-2	0.0496	0.4803	1
Onchocerca volvulus		0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Onchocerca volvulus		0.0496	0.4803	1
Echinococcus multilocularis	cysteine protease	0.0496	0.4803	0.4357
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Trypanosoma cruzi	cysteine protease, putative	0.0264	0.2416	0.2899
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Echinococcus granulosus	cysteine protease	0.0264	0.2416	0.1766
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Leishmania major	cathepsin L-like protease	0.0496	0.4803	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0496	0.4803	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Giardia lamblia	Cathepsin B precursor	0.0275	0.2525	1
Brugia malayi	Papain family cysteine protease containing protein	0.0496	0.4803	0.7503
Entamoeba histolytica	cysteine proteinase, putative	0.0496	0.4803	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0496	0.4803	0.7151
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Echinococcus multilocularis	cathepsin b	0.0652	0.6401	0.6093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.2416	0.4054
Echinococcus granulosus	cathepsin L cysteine protease	0.0264	0.2416	0.1766
Giardia lamblia	Cathepsin B precursor	0.0275	0.2525	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Brugia malayi	Cathepsin L-like precursor	0.0496	0.4803	0.7503
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0159	0.1335	0.2085
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0496	0.4803	0.7503
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0789	0.1233
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0652	0.6401	1
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0264	0.2416	0.4054
Leishmania major	cathepsin L-like protease	0.0496	0.4803	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0264	0.2416	0.2899
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0275	0.2525	0.3093
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0652	0.6401	1
Toxoplasma gondii	cathepsin CPL	0.0496	0.4803	1
Entamoeba histolytica	cysteine protease, putative	0.0496	0.4803	1
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Onchocerca volvulus		0.0496	0.4803	1
Loa Loa (eye worm)	fibroinase	0.0496	0.4803	0.7503
Schistosoma mansoni	cathepsin F (C01 family)	0.0496	0.4803	0.7151
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.3176	0.5946
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0159	0.1335	0.2085
Trypanosoma cruzi	cruzipain precursor, putative	0.0496	0.4803	0.7151
Brugia malayi	Cathepsin L-like precursor	0.0496	0.4803	0.7503
Brugia malayi	Cathepsin L-like precursor	0.0159	0.1335	0.2085
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0338	0.3176	0.4252
Leishmania major	cysteine peptidase A (CPA)	0.0496	0.4803	1
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0338	0.3176	0.4961
Echinococcus multilocularis	cathepsin L cysteine protease	0.0496	0.4803	0.4357
Entamoeba histolytica	cysteine proteinase, putative	0.0496	0.4803	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Loa Loa (eye worm)	hypothetical protein	0.0496	0.4803	0.7503
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0789	0.1233
Plasmodium vivax	unspecified product	0.0159	0.1335	0.1359
Brugia malayi	cathepsin L-like precursor	0.0338	0.3176	0.4961
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0496	0.4803	1
Onchocerca volvulus		0.0496	0.4803	1
Loa Loa (eye worm)	cathepsin B	0.0275	0.2525	0.3945
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0496	0.4803	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0264	0.2416	0.2899
Brugia malayi	Cathepsin L-like precursor	0.0338	0.3176	0.4961
Brugia malayi	Cathepsin L-like precursor	0.0496	0.4803	0.7503
Brugia malayi	Papain family cysteine protease containing protein	0.0264	0.2416	0.3775
Trypanosoma cruzi	cysteine peptidase, putative	0.0496	0.4803	0.7151
Entamoeba histolytica	cysteine protease, putative	0.0264	0.2416	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.0338	0.3176	0.4252
Trypanosoma cruzi	cysteine proteinase, putative	0.0264	0.2416	0.2899
Plasmodium vivax	vivapain-1	0.0264	0.2416	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0496	0.4803	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0496	0.4803	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0338	0.3176	0.4961
Onchocerca volvulus		0.0338	0.3176	0.5946
Onchocerca volvulus		0.0496	0.4803	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0105	0.0789	0.1233
Leishmania major	cathepsin L-like protease	0.0496	0.4803	1
Brugia malayi	fibroinase precursor	0.0105	0.0789	0.1233
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1335	0.2085
Toxoplasma gondii	cathepsin B	0.0275	0.2525	0.4325
Brugia malayi	Cathepsin L-like precursor	0.0338	0.3176	0.4961
Entamoeba histolytica	cysteine proteinase, putative	0.0264	0.2416	0.4054

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 456 nM	Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation	ChEMBL.	21093272
Imax (functional)	= 96 %	Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation relative to SB-271047	ChEMBL.	21093272
Ki (binding)	= 24 nM	Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells	ChEMBL.	21093272

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: CHEMBL1642867

Bibliographic References

1 literature reference was 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 1461496