TDR Targets

Basic information

Technical information

TDR Targets ID: 1459786
Name: 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-pr opan-2-ylfuran-2-carboxamide
MW: 323.838 | Formula: C16H18ClNO2S
H donors: 1 H acceptors: 1 LogP: 4 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(NC(=O)c1ccc(o1)CSCc1ccccc1Cl)C
InChi: 1S/C16H18ClNO2S/c1-11(2)18-16(19)15-8-7-13(20-15)10-21-9-12-5-3-4-6-14(12)17/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChiKey: AYOWKWCLVZLDER-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

5-[(2-chlorophenyl)methylsulfanylmethyl]-N-isopropyl-furan-2-carboxamide
5-[[(2-chlorophenyl)methylthio]methyl]-N-isopropyl-2-furancarboxamide
5-[[(2-chlorobenzyl)thio]methyl]-N-isopropyl-2-furamide
5-[(2-chlorophenyl)methylsulfanylmethyl]-N-propan-2-yl-furan-2-carboxamide
EU-0097631

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0009	0.0028	0.0092
Schistosoma mansoni	hypothetical protein	0.0019	0.0127	0.0099
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0127	0.0099
Loa Loa (eye worm)	TTK protein kinase	0.0312	0.3099	0.308
Trichomonas vaginalis	abcb9, putative	0.0009	0.0028	0.0092
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0009	0.0028	0.0092
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0009	0.0028	0.0028
Loa Loa (eye worm)	multidrug resistance protein 3	0.0009	0.0028	0.0001
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0993	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0009	0.0028	0.0092
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0009	0.0028	0.0092
Schistosoma mansoni	hypothetical protein	0.0019	0.0127	0.0099
Trichomonas vaginalis	CAMK family protein kinase	0.0312	0.3099	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0009	0.0028	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0009	0.0028	0.0092
Echinococcus granulosus	GPCR family 2	0.0019	0.0127	0.0127
Schistosoma mansoni	dual specificity serine/threonine tyrosine kinase	0.0312	0.3099	0.3079
Entamoeba histolytica	P-glycoprotein-2	0.0009	0.0028	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0009	0.0028	0.0028
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0127	0.0127
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0009	0.0028	0.0092
Echinococcus granulosus	multidrug resistance protein 1	0.0009	0.0028	0.0028
Entamoeba histolytica	P-glycoprotein-2, putative	0.0009	0.0028	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.0009	0.0028	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0009	0.0028	0.0092
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0351	0.0324
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0127	0.0099
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0009	0.0028	0.0092
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.006	0.0544	0.0518
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0009	0.0028	0.0092
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0009	0.0028	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0009	0.0028	0.0092
Giardia lamblia	Kinase, TTK	0.0312	0.3099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0351	0.0325
Trichomonas vaginalis	CAMK family protein kinase	0.0312	0.3099	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0009	0.0028	0.0028
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0009	0.0028	0.0028
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0009	0.0028	0.0092
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0009	0.0028	0.0092
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0993	1	1
Onchocerca volvulus	Dual specificity protein kinase TTK homolog	0.0312	0.3099	1
Plasmodium falciparum	multidrug resistance protein 1	0.0009	0.0028	0.5
Plasmodium vivax	multidrug resistance protein 1, putative	0.0009	0.0028	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0127	0.0127
Schistosoma mansoni	serine/threonine protein kinase	0.0993	1	1
Trichomonas vaginalis	abcb9, putative	0.0009	0.0028	0.0092
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0009	0.0028	0.0092
Leishmania major	p-glycoprotein	0.0009	0.0028	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0009	0.0028	0.0092
Schistosoma mansoni	hypothetical protein	0.0041	0.0351	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0028	0.0001
Echinococcus granulosus	c-Jun N-terminal kinases	0.0993	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0127	0.01
Echinococcus multilocularis	dual specificity serine:threonine tyrosine	0.0312	0.3099	0.3099
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0009	0.0028	0.0092
Schistosoma mansoni	hypothetical protein	0.0019	0.0127	0.0099
Echinococcus multilocularis	ATP binding cassette sub family B	0.0009	0.0027	0.0027
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0009	0.0027	0.0027
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0009	0.0028	0.0092
Entamoeba histolytica	P-glycoprotein-5	0.0009	0.0028	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0544	0.0518
Echinococcus multilocularis	multidrug resistance protein 1	0.0009	0.0028	0.0028
Echinococcus multilocularis	multidrug resistance protein 1	0.0009	0.0028	0.0028
Echinococcus granulosus	multidrug resistance protein 1	0.0009	0.0028	0.0028
Trichomonas vaginalis	ABC transporter, putative	0.0009	0.0028	0.0092
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0009	0.0028	0.0092
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0009	0.0028	0.0028
Schistosoma mansoni	hypothetical protein	0.0019	0.0127	0.0099
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0009	0.0028	0.0092
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0009	0.0028	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0009	0.0028	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0009	0.0028	0.0092
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0009	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0028	0.0001
Trichomonas vaginalis	ABC transporter, putative	0.0009	0.0028	0.0092
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0009	0.0028	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.0009	0.0028	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0544	0.0517
Trichomonas vaginalis	taga, putative	0.0009	0.0028	0.0092
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0009	0.0028	0.0028
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0009	0.0028	0.0001
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0009	0.0028	0.5
Entamoeba histolytica	P-glycoprotein-1	0.0009	0.0028	0.5
Trichomonas vaginalis	abcb9, putative	0.0009	0.0028	0.0092
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0544	0.0517
Echinococcus granulosus	dual specificity serine:threonine tyrosine	0.0312	0.3099	0.3099
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0009	0.0028	0.0028
Echinococcus granulosus	multidrug resistance protein 1	0.0009	0.0028	0.0028
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0009	0.0028	0.0092
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0127	0.0127
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0127	0.0127
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0009	0.0028	0.0092
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0009	0.0028	0.0028
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0009	0.0028	0.0092
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0009	0.0028	0.0092
Brugia malayi	Protein kinase domain containing protein	0.0312	0.3099	0.3079
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0127	0.01
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0009	0.0028	0.0092

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.4716 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)	4.6535 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)	8.9125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 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)	50.1187 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (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
Plasmodium falciparum	ChEMBL23
Homo sapiens	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: CHEMBL1453220

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 1459786