TDR Targets

Basic information

Technical information

TDR Targets ID: 1612712
Name: N-[(4-methoxy-2-nitrophenyl)carbamothioyl]phe noxathiine-2-carboxamide
MW: 453.491 | Formula: C21H15N3O5S2
H donors: 2 H acceptors: 3 LogP: 4.99 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)[N+](=O)[O-])NC(=S)NC(=O)c1ccc2c(c1)Sc1c(O2)cccc1
InChi: 1S/C21H15N3O5S2/c1-28-13-7-8-14(15(11-13)24(26)27)22-21(30)23-20(25)12-6-9-17-19(10-12)31-18-5-3-2-4-16(18)29-17/h2-11H,1H3,(H2,22,23,25,30)
InChiKey: WQOBBGURQULTDJ-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

N-[(4-methoxy-2-nitro-phenyl)carbamothioyl]phenoxathiine-2-carboxamide
N-[[(4-methoxy-2-nitrophenyl)amino]-thioxomethyl]-2-phenoxathiinecarboxamide
N-[(4-methoxy-2-nitro-phenyl)thiocarbamoyl]phenoxathiine-2-carboxamide
NCI60_040358
NSC716795

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
Onchocerca volvulus		0.0045	0.0021	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.003	0.0007	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0045	0.0021	0.0021
Onchocerca volvulus	Cathepsin L homolog	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.6412	0.62	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.0021	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0021	1
Leishmania major	cathepsin L-like protease	0.0045	0.0021	0.5
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.0007	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.0007	0.0007
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Echinococcus granulosus	cathepsin l1	0.003	0.0007	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Onchocerca volvulus		0.0045	0.0021	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0045	0.0021	1
Loa Loa (eye worm)	ctsf protein	0.0045	0.0021	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Brugia malayi	Cathepsin L-like precursor	0.003	0.0007	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0045	0.0021	0.0034
Echinococcus multilocularis	cathepsin L cysteine protease	0.0045	0.0021	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0045	0.0021	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0045	0.0021	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Brugia malayi	cathepsin L-like precursor	0.003	0.0007	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Toxoplasma gondii	cathepsin CPC1	1.0328	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0007	0.0011
Onchocerca volvulus		0.0045	0.0021	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Plasmodium falciparum	dipeptidyl aminopeptidase 1	1.0328	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	1.0328	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Onchocerca volvulus		0.0045	0.0021	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	1.0328	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0021	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.0021	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0045	0.0021	0.0021
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	1.0328	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0045	0.0021	0.0021
Loa Loa (eye worm)	cysteine protease	0.0045	0.0021	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.3924	0.3785	0.3785
Echinococcus multilocularis	cathepsin L cysteine protease	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0045	0.0021	0.0034
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0007	0.3182
Leishmania major	cysteine peptidase A (CPA)	0.0045	0.0021	0.5
Onchocerca volvulus		0.0045	0.0021	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0045	0.0021	0.0021
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.0021	1
Leishmania major	cathepsin L-like protease	0.0045	0.0021	0.5
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0021	1
Onchocerca volvulus	Cathepsin L homolog	0.0045	0.0021	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.3924	0.3785	0.3785
Loa Loa (eye worm)	fibroinase	0.0045	0.0021	1
Onchocerca volvulus	Cathepsin F homolog	0.0045	0.0021	1
Leishmania major	cathepsin L-like protease	0.0045	0.0021	0.5
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0021	1
Leishmania major	cathepsin L-like protease	0.0045	0.0021	0.5
Echinococcus multilocularis	cysteine protease	0.0045	0.0021	1
Brugia malayi	Papain family cysteine protease containing protein	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Echinococcus granulosus	cathepsin l1	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Plasmodium vivax	vivapain-2	0.0045	0.0021	0.0021
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Toxoplasma gondii	cathepsin CPC2	0.3924	0.3785	0.3772
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0007	0.0011
Schistosoma mansoni	cathepsin F (C01 family)	0.0045	0.0021	0.0021
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.0021	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0021	1
Entamoeba histolytica	cysteine protease, putative	0.0045	0.0021	1
Leishmania major	cathepsin L-like protease	0.0045	0.0021	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Leishmania major	cathepsin L-like protease	0.0045	0.0021	0.5
Echinococcus multilocularis	cysteine protease	0.0045	0.0021	1
Toxoplasma gondii	preprocathepsin c precursor, putative	1.0328	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Leishmania major	cathepsin L-like protease	0.0045	0.0021	0.5
Onchocerca volvulus		0.0045	0.0021	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0021	0.0034
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Onchocerca volvulus		0.0045	0.0021	1
Leishmania major	cathepsin L-like protease	0.0045	0.0021	0.5
Brugia malayi	Cathepsin L-like precursor	0.003	0.0007	0.3182
Plasmodium vivax	vivapain-2	0.0045	0.0021	0.0021
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	1.0328	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0021	0.0034
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.0021	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0045	0.0021	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0021	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.841	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.717	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.686	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.67	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.603	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.592	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.57	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.485	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.455	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.352	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.08	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1970293

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1612712