TDR Targets

Basic information

Technical information

TDR Targets ID: 1321842
Name: N-(methyl-(phenylmethyl)carbamothioyl)thiophe ne-2-carboxamide
MW: 290.404 | Formula: C14H14N2OS2
H donors: 1 H acceptors: 1 LogP: 3.1 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: S=C(N(Cc1ccccc1)C)NC(=O)c1cccs1
InChi: 1S/C14H14N2OS2/c1-16(10-11-6-3-2-4-7-11)14(18)15-13(17)12-8-5-9-19-12/h2-9H,10H2,1H3,(H,15,17,18)
InChiKey: POBCTGOSZCHTDV-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-[(methyl-(phenylmethyl)amino)-thioxomethyl]-2-thiophenecarboxamide
N-(benzyl-methyl-thiocarbamoyl)thiophene-2-carboxamide
ZINC00359042
AN-329/41769863
ARONIS005829
STK121822

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Trypanosoma brucei	hypothetical protein, conserved	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Giardia lamblia	Fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trypanosoma cruzi	hypothetical protein, conserved	Get druggable targets OG5_146801	All targets in OG5_146801
Trypanosoma cruzi	hypothetical protein, conserved	Get druggable targets OG5_146801	All targets in OG5_146801
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Leishmania donovani	HpcH/HpaI aldolase/citrate lyase family, putative	Get druggable targets OG5_146801	All targets in OG5_146801
Leishmania major	hypothetical protein, conserved	Get druggable targets OG5_146801	All targets in OG5_146801
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trypanosoma brucei gambiense	hypothetical protein, conserved	Get druggable targets OG5_146801	All targets in OG5_146801
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Treponema pallidum	fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trypanosoma brucei	hypothetical protein, conserved	Get druggable targets OG5_146801	All targets in OG5_146801
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Leishmania mexicana	hypothetical protein, conserved	Get druggable targets OG5_146801	All targets in OG5_146801
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trypanosoma congolense	HpcH/HpaI aldolase/citrate lyase family, putative	Get druggable targets OG5_146801	All targets in OG5_146801
Leishmania braziliensis	hypothetical protein, conserved	Get druggable targets OG5_146801	All targets in OG5_146801
Leishmania infantum	hypothetical protein, conserved	Get druggable targets OG5_146801	All targets in OG5_146801

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Mycobacterium ulcerans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	26.9 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.5 %
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0646	0.2179
Echinococcus multilocularis	lamin	0.0026	0.0127	0.0077
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0127	0.025
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0477	0.0938
Onchocerca volvulus		0.0182	0.1744	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0646	0.2179
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.351	1
Brugia malayi	RNA binding protein	0.0076	0.0646	0.127
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.351	1
Schistosoma mansoni	hypothetical protein	0.0041	0.028	0.0838
Brugia malayi	TAR-binding protein	0.0076	0.0646	0.127
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0127	0.025
Schistosoma mansoni	hypothetical protein	0.0283	0.2782	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.351	1
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0033	0.02	0.015
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0646	0.127
Echinococcus granulosus	X box binding protein 1	0.0283	0.2782	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.351	1
Echinococcus granulosus	lamin	0.0026	0.0127	0.0281
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	0.0505	0.5085	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.351	1
Echinococcus multilocularis	citrate lyase subunit beta protein	0.003	0.016	0.011
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.005	0.0099
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0646	0.2179
Echinococcus granulosus	fatty acid binding protein FABP2	0.0033	0.02	0.0546
Echinococcus granulosus	citrate lyase subunit beta protein	0.003	0.016	0.04
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.005	0.0099
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.351	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0172	0.164	1
Schistosoma mansoni	fatty acid binding protein	0.0033	0.02	0.0546
Echinococcus multilocularis	X box binding protein 1	0.0283	0.2782	0.2746
Echinococcus granulosus	fatty acid binding protein FABP2	0.0033	0.02	0.0546
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0646	0.127
Giardia lamblia	Fructose-bisphosphate aldolase	0.0353	0.351	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0257	0.2515	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0646	0.127
Trypanosoma cruzi	hypothetical protein, conserved	0.0257	0.2515	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.005	0.0099
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0033	0.02	0.015
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0646	0.2179
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	0.0505	0.5085	1
Echinococcus multilocularis	lamin dm0	0.0026	0.0127	0.0077
Trypanosoma cruzi	hypothetical protein, conserved	0.0257	0.2515	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0172	0.164	0.5
Brugia malayi	hypothetical protein	0.0182	0.1744	0.343
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0477	0.0938
Schistosoma mansoni	lamin	0.0026	0.0127	0.0281
Schistosoma mansoni	fatty acid binding protein	0.0033	0.02	0.0546
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0646	0.2179
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0127	0.025
Leishmania major	hypothetical protein, conserved	0.0257	0.2515	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.028	0.055
Loa Loa (eye worm)	hypothetical protein	0.0182	0.1744	0.343
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.351	0.5
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0127	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0041	0.028	0.055
Echinococcus granulosus	intermediate filament protein	0.0026	0.0127	0.0281
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.351	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0477	0.0938
Brugia malayi	intermediate filament protein	0.0026	0.0127	0.025
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0122	0.024
Echinococcus granulosus	lamin dm0	0.0026	0.0127	0.0281
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.351	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.351	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0646	0.2179
Echinococcus multilocularis	musashi	0.0026	0.0127	0.0077
Schistosoma mansoni	lamin	0.0026	0.0127	0.0281
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0646	0.0598
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0172	0.164	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0353	0.351	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.005	0.0099
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0477	0.0938
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0127	0.025
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0646	0.127

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.2512 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 0.3162 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.2213 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)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 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
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
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: CHEMBL1451175

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1321842