TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.924 | Formula: C20H22ClN3O4S
H donors: 2 H acceptors: 4 LogP: 2.3 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1cccc(c1)NS(=O)(=O)C
InChi: 1S/C20H22ClN3O4S/c1-29(27,28)23-18-6-2-4-14(12-18)20(26)24-11-3-5-15(13-24)19(25)22-17-9-7-16(21)8-10-17/h2,4,6-10,12,15,23H,3,5,11,13H2,1H3,(H,22,25)
InChiKey: HCXRGSPOLYPBLT-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
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0075	0.0102	0.018
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0248	0.1547	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0173	0.092	0.092
Entamoeba histolytica	cysteine proteinase, putative	0.0248	0.1547	1
Brugia malayi	Papain family cysteine protease containing protein	0.0248	0.1547	0.2734
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0272	0.175	0.3093
Trypanosoma cruzi	cysteine protease, putative	0.0138	0.0627	0.1108
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0739	0.5657	0.5657
Entamoeba histolytica	cysteine proteinase, putative	0.0138	0.0627	0.4054
Plasmodium vivax	vivapain-1	0.0138	0.0627	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0739	0.5657	0.5657
Echinococcus multilocularis	cathepsin b	0.0739	0.5657	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Onchocerca volvulus		0.0248	0.1547	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0739	0.5657	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Entamoeba histolytica	cysteine proteinase 1, putative	0.0138	0.0627	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0173	0.092	0.5946
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0075	0.0102	0.018
Trypanosoma cruzi	cysteine peptidase, putative	0.0441	0.3162	0.5589
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0138	0.0627	0.0627
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0272	0.175	0.175
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0102	0.018
Echinococcus granulosus	cysteine protease	0.0138	0.0627	0.1108
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Plasmodium vivax	vivapain-2	0.0248	0.1547	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0248	0.1547	0.884
Brugia malayi	cathepsin L-like precursor	0.0173	0.092	0.1626
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Entamoeba histolytica	cysteine proteinase, putative	0.0138	0.0627	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0138	0.0627	0.4054
Onchocerca volvulus		0.0248	0.1547	1
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0138	0.0627	0.1108
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Brugia malayi	Cathepsin L-like precursor	0.0248	0.1547	0.2734
Schistosoma mansoni	cathepsin F (C01 family)	0.0248	0.1547	0.1547
Onchocerca volvulus		0.0248	0.1547	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0272	0.175	0.4429
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0272	0.175	0.1257
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0248	0.1547	0.2734
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0248	0.1547	0.2734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0248	0.1547	0.884
Entamoeba histolytica	cysteine proteinase, putative	0.0248	0.1547	1
Echinococcus granulosus	cathepsin L	0.0138	0.0627	0.1108
Trypanosoma cruzi	cysteine peptidase, putative	0.0138	0.0627	0.1108
Echinococcus multilocularis	cysteine protease	0.0248	0.1547	0.2734
Brugia malayi	Cathepsin L-like precursor	0.0248	0.1547	0.2734
Onchocerca volvulus		0.0248	0.1547	1
Brugia malayi	Cathepsin L-like precursor	0.0173	0.092	0.1626
Echinococcus granulosus	cathepsin l1	0.0173	0.092	0.1626
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Loa Loa (eye worm)	cathepsin B	0.0272	0.175	0.3093
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0248	0.1547	0.2734
Onchocerca volvulus		0.0173	0.092	0.5946
Loa Loa (eye worm)	cysteine protease	0.0248	0.1547	0.2734
Leishmania major	cathepsin L-like protease	0.0441	0.3162	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0366	0.2535	0.4481
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0138	0.0627	0.4054
Echinococcus multilocularis	cathepsin L	0.0138	0.0627	0.1108
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0173	0.092	0.1626
Trypanosoma cruzi	major cysteine proteinase, putative	0.0256	0.1615	0.2855
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0075	0.0102	0.018
Loa Loa (eye worm)	fibroinase	0.0248	0.1547	0.2734
Toxoplasma gondii	cathepsin B	0.0272	0.175	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0248	0.1547	0.2734
Toxoplasma gondii	cathepsin CPL	0.0248	0.1547	0.884
Giardia lamblia	Cathepsin B precursor	0.0272	0.175	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0441	0.3162	0.5589
Echinococcus multilocularis	cysteine protease	0.0248	0.1547	0.2734
Onchocerca volvulus	Cathepsin F homolog	0.0248	0.1547	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0138	0.0627	0.0627
Plasmodium vivax	unspecified product	0.0075	0.0102	0.066
Schistosoma mansoni	cathepsin F (C01 family)	0.0248	0.1547	0.1547
Echinococcus granulosus	cathepsin L cysteine protease	0.0138	0.0627	0.1108
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0173	0.092	0.5256
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0102	0.018
Brugia malayi	Cathepsin L-like precursor	0.0248	0.1547	0.2734
Loa Loa (eye worm)	hypothetical protein	0.0739	0.5657	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Plasmodium vivax	vivapain-3	0.0138	0.0627	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0138	0.0627	0.0627
Brugia malayi	Cathepsin L-like precursor	0.0248	0.1547	0.2734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0138	0.0627	0.3584
Brugia malayi	cathepsin B-like cysteine proteinase	0.0739	0.5657	1
Echinococcus granulosus	cathepsin b	0.0739	0.5657	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0739	0.5657	0.5657
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0102	0.018
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.0138	0.0627	0.1108
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0272	0.175	1
Loa Loa (eye worm)	hypothetical protein	0.0248	0.1547	0.2734
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0173	0.092	0.1626
Plasmodium vivax	vivapain-2	0.0248	0.1547	1
Onchocerca volvulus		0.0248	0.1547	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0739	0.5657	0.5657
Onchocerca volvulus		0.0248	0.1547	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0248	0.1547	1
Leishmania major	cathepsin L-like protease	0.0441	0.3162	1
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Schistosoma mansoni	cathepsin s	0.0075	0.0102	0.0102
Echinococcus multilocularis	cathepsin L cysteine protease	0.0248	0.1547	0.2734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Onchocerca volvulus		0.0248	0.1547	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Leishmania major	cathepsin L-like protease	0.0441	0.3162	1
Brugia malayi	Cathepsin L-like precursor	0.0248	0.1547	0.2734
Onchocerca volvulus	Cathepsin L homolog	0.0248	0.1547	1
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Loa Loa (eye worm)	ctsf protein	0.0248	0.1547	0.2734
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0229	0.1389	0.1389
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0248	0.1547	0.2734
Brugia malayi	Papain family cysteine protease containing protein	0.0138	0.0627	0.1108
Loa Loa (eye worm)	hypothetical protein	0.0173	0.092	0.1626
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Trypanosoma cruzi	cysteine peptidase, putative	0.0441	0.3162	0.5589
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0138	0.0627	0.3584
Entamoeba histolytica	cysteine proteinase 2	0.0138	0.0627	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0248	0.1547	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0248	0.1547	0.2734
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0248	0.1547	0.2734
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0248	0.1547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0102	0.018
Loa Loa (eye worm)	hypothetical protein	0.0173	0.092	0.1626
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Onchocerca volvulus	Cathepsin L homolog	0.0248	0.1547	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0075	0.0102	0.018
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0248	0.1547	0.2734
Echinococcus granulosus	cathepsin l1	0.0248	0.1547	0.2734
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0102	0.018
Brugia malayi	Cathepsin L-like precursor	0.0248	0.1547	0.2734
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Entamoeba histolytica	cysteine proteinase, putative	0.0138	0.0627	0.4054
Echinococcus multilocularis	cathepsin b	0.0739	0.5657	1
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Giardia lamblia	Cathepsin B precursor	0.0272	0.175	1
Giardia lamblia	Cathepsin B precursor	0.0272	0.175	1
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0248	0.1547	0.884
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0138	0.0627	0.1108
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Entamoeba histolytica	cysteine protease, putative	0.0138	0.0627	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0441	0.3162	0.5589
Plasmodium vivax	unspecified product	0.0138	0.0627	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Brugia malayi	Cathepsin L-like precursor	0.0173	0.092	0.1626
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Trypanosoma cruzi	cysteine proteinase, putative	0.0138	0.0627	0.1108
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0173	0.092	0.5256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0441	0.3162	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0248	0.1547	0.884
Echinococcus granulosus	cathepsin b	0.0739	0.5657	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (ADMET)	= 3 %	Cytotoxicity against human PC3 cells at 100 uM by WST1 assay	ChEMBL.	23707258
Inhibition (binding)	= 32 %	Inhibition of RhoC-mediated pathway in human PC3 cells assessed as inhibition of SRE-regulated gene transcription at 100 uM by luciferase reporter gene assay	ChEMBL.	23707258

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: CHEMBL2398692

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 1763224