TDR Targets

Basic information

Technical information

TDR Targets ID: 713068
Name: N-[(1-propylbenzimidazol-2-yl)methyl]thiophen e-2-carboxamide
MW: 299.391 | Formula: C16H17N3OS
H donors: 1 H acceptors: 2 LogP: 3.09 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCn1c(CNC(=O)c2cccs2)nc2c1cccc2
InChi: 1S/C16H17N3OS/c1-2-9-19-13-7-4-3-6-12(13)18-15(19)11-17-16(20)14-8-5-10-21-14/h3-8,10H,2,9,11H2,1H3,(H,17,20)
InChiKey: ALEOXKUWSASOMM-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-[(1-propyl-2-benzimidazolyl)methyl]-2-thiophenecarboxamide
MLS000101351
SMR000016049
ZINC01927038
T5457967

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.3093	0.3093
Brugia malayi	nuclear receptor NHR-88	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Echinococcus granulosus	dna polymerase kappa	0.0023	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.3093	0.3093
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.55	0.55
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.3093	0.3093
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.3093	0.3093
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.3093	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.3093	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.3093	0.3093
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	1	0.5
Echinococcus granulosus	dna polymerase eta	0.0023	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.3093	0.3093
Giardia lamblia	DINP protein human, muc B family	0.0023	1	1
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0007	0	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	1	1
Echinococcus multilocularis	dna polymerase kappa	0.0023	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.3093	0.3093
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.3093	0.3093
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.3093	0.3093
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0007	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.3093	0.3093
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	1	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.3093	0.3093
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	1	0.5
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0007	0	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	unspecified product	0.0016	0.55	0.55
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.3093	0.3093
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.3093	0.3093
Brugia malayi	nuclear hormone receptor	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Leishmania major	DNA polymerase kappa, putative	0.0023	1	1
Schistosoma mansoni	DNA polymerase eta	0.0023	1	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.3093	0.5
Brugia malayi	steroid hormone receptor	0.0012	0.3093	0.3093
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.3093	0.3093
Onchocerca volvulus		0.0012	0.3093	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	1	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.55	0.55
Echinococcus multilocularis	dna polymerase eta	0.0023	1	1
Schistosoma mansoni	coup transcription factor	0.0012	0.3093	0.3093
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	1	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.3093	0.3093
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Leishmania major	DNA polymerase eta, putative	0.0023	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.3093	0.3093
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.55	0.55
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.3093	0.3093
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	1	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	1	0.5
Brugia malayi	ecdysteroid receptor	0.0012	0.3093	0.3093
Plasmodium falciparum	DNA repair protein REV1, putative	0.0007	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	unspecified product	0.0016	0.55	0.55
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.3093	0.3093
Trypanosoma brucei	unspecified product	0.0023	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.3093	0.3093
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	1	1
Plasmodium vivax	DNA repair protein REV1, putative	0.0007	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.9953 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	18.526 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)	28.1838 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1382679
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 713068