TDR Targets

Basic information

Technical information

TDR Targets ID: 1439613
Name: 4-(3-fluorophenyl)sulfonyl-N-[2-(4-methoxyphe nyl)ethyl]piperazine-1-carbothioamide
MW: 437.551 | Formula: C20H24FN3O3S2
H donors: 0 H acceptors: 2 LogP: 3.07 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CCN=C(N1CCN(CC1)S(=O)(=O)c1cccc(c1)F)S
InChi: 1S/C20H24FN3O3S2/c1-27-18-7-5-16(6-8-18)9-10-22-20(28)23-11-13-24(14-12-23)29(25,26)19-4-2-3-17(21)15-19/h2-8,15H,9-14H2,1H3,(H,22,28)
InChiKey: UBYLEKSHKZQGFV-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

4-(3-fluorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1-piperazinecarbothioamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Onchocerca volvulus		0.1313	0.5189	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0864	0.259	0.259
Plasmodium vivax	vivapain-2	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.2146	1	1
Onchocerca volvulus		0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0898	0.279	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Leishmania major	cathepsin L-like protease	0.1313	0.5189	1
Brugia malayi	Papain family cysteine protease containing protein	0.1313	0.5189	0.5189
Leishmania major	cathepsin L-like protease	0.1313	0.5189	1
Brugia malayi	cathepsin L-like precursor	0.0898	0.279	0.279
Onchocerca volvulus	Cathepsin L homolog	0.1313	0.5189	1
Entamoeba histolytica	cysteine proteinase, putative	0.0898	0.279	0.3182
Toxoplasma gondii	cathepsin CPL	0.1313	0.5189	1
Leishmania major	cysteine peptidase A (CPA)	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0704	0.1671	0.1671
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Echinococcus granulosus	cathepsin l1	0.0898	0.279	0.1344
Brugia malayi	Cathepsin L-like precursor	0.1313	0.5189	0.5189
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1313	0.5189	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0704	0.1671	0.1671
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0898	0.279	0.279
Leishmania major	cathepsin L-like protease	0.1313	0.5189	1
Brugia malayi	Papain family cysteine protease containing protein	0.0704	0.1671	0.1671
Brugia malayi	Cathepsin L-like precursor	0.1313	0.5189	0.5189
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0898	0.279	0.279
Loa Loa (eye worm)	fibroinase	0.1313	0.5189	0.5189
Plasmodium vivax	vivapain-2	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0898	0.279	0.3182
Giardia lamblia	Cathepsin B precursor	0.0864	0.259	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0864	0.259	0.2613
Brugia malayi	Cathepsin L-like precursor	0.0898	0.279	0.279
Echinococcus multilocularis	cathepsin L cysteine protease	0.1313	0.5189	0.4224
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Onchocerca volvulus	Cathepsin L homolog	0.1313	0.5189	1
Loa Loa (eye worm)	hypothetical protein	0.0898	0.279	0.279
Onchocerca volvulus	Cathepsin F homolog	0.1313	0.5189	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0864	0.259	0.259
Brugia malayi	Cathepsin L-like precursor	0.1313	0.5189	0.5189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Loa Loa (eye worm)	hypothetical protein	0.2146	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.2146	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1313	0.5189	0.5189
Brugia malayi	Cathepsin L-like precursor	0.0898	0.279	0.279
Entamoeba histolytica	cysteine proteinase, putative	0.1313	0.5189	1
Onchocerca volvulus		0.1313	0.5189	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0704	0.1671	0.1671
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1313	0.5189	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1313	0.5189	0.4224
Onchocerca volvulus		0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1313	0.5189	0.5189
Trypanosoma cruzi	cysteine peptidase, putative	0.1313	0.5189	0.5189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Leishmania major	cathepsin L-like protease	0.1313	0.5189	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0864	0.259	0.2613
Loa Loa (eye worm)	hypothetical protein	0.0898	0.279	0.279
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2146	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0704	0.1671	0.1671
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Leishmania major	cathepsin L-like protease	0.1313	0.5189	1
Loa Loa (eye worm)	cathepsin B	0.0864	0.259	0.259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Echinococcus multilocularis	cathepsin b	0.2146	1	1
Leishmania major	cathepsin L-like protease	0.1313	0.5189	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1313	0.5189	1
Echinococcus granulosus	cathepsin b	0.2146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1313	0.5189	0.5189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Echinococcus granulosus	cathepsin b	0.2146	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1313	0.5189	0.5189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Brugia malayi	Cathepsin L-like precursor	0.1313	0.5189	0.5189
Plasmodium vivax	vivapain-1	0.0704	0.1671	0.322
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Echinococcus multilocularis	cysteine protease	0.1313	0.5189	0.4224
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Trypanosoma cruzi	cysteine protease, putative	0.0704	0.1671	0.1671
Plasmodium vivax	vivapain-3	0.0704	0.1671	0.322
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1313	0.5189	0.5189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Onchocerca volvulus		0.1313	0.5189	1
Loa Loa (eye worm)	cysteine protease	0.1313	0.5189	0.5189
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1313	0.5189	0.4224
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Leishmania major	cathepsin L-like protease	0.1313	0.5189	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0898	0.279	0.279
Onchocerca volvulus		0.1313	0.5189	1
Onchocerca volvulus		0.1313	0.5189	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1313	0.5189	0.5189
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0704	0.1671	0.1671
Entamoeba histolytica	cysteine protease, putative	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Loa Loa (eye worm)	ctsf protein	0.1313	0.5189	0.5189
Echinococcus granulosus	cathepsin l1	0.1313	0.5189	0.4224
Trypanosoma cruzi	cysteine peptidase, putative	0.0704	0.1671	0.1671
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1313	0.5189	1
Brugia malayi	Cathepsin L-like precursor	0.1313	0.5189	0.5189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Trypanosoma cruzi	cruzipain precursor, putative	0.1313	0.5189	0.5189
Brugia malayi	Cathepsin L-like precursor	0.1313	0.5189	0.5189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Loa Loa (eye worm)	hypothetical protein	0.1313	0.5189	0.5189
Plasmodium vivax	unspecified product	0.0704	0.1671	0.322
Echinococcus multilocularis	cathepsin L cysteine protease	0.1313	0.5189	0.4224
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1313	0.5189	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1313	0.5189	0.4224
Giardia lamblia	Cathepsin B precursor	0.0864	0.259	0.5
Giardia lamblia	Cathepsin B precursor	0.0864	0.259	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.1313	0.5189	0.5189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2146	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.1313	0.5189	1
Echinococcus multilocularis	cathepsin b	0.2146	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1313	0.5189	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1313	0.5189	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0704	0.1671	0.1671
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1313	0.5189	0.4224
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0704	0.1671	0.1671
Schistosoma mansoni	cathepsin F (C01 family)	0.0898	0.279	0.279
Echinococcus multilocularis	cysteine protease	0.1313	0.5189	0.4224
Leishmania major	cathepsin L-like protease	0.1313	0.5189	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.7157 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)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	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: CHEMBL1606168

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 1439613