TDR Targets

Basic information

Technical information

TDR Targets ID: 1306988
Name: N-[3-(benzoyl)-4,5,6,7-tetrahydro-1-benzothio phen-2-yl]pyridine-3-carboxamide
MW: 362.445 | Formula: C21H18N2O2S
H donors: 1 H acceptors: 3 LogP: 4.82 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccnc1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChi: 1S/C21H18N2O2S/c24-19(14-7-2-1-3-8-14)18-16-10-4-5-11-17(16)26-21(18)23-20(25)15-9-6-12-22-13-15/h1-3,6-9,12-13H,4-5,10-11H2,(H,23,25)
InChiKey: GWYNSQZMKFLGIF-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-[3-(benzoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]pyridine-3-carboxamide
N-[3-(oxo-phenylmethyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]-3-pyridinecarboxamide
N-[3-(benzoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]nicotinamide
N-(3-phenylcarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
SMR000172425
ZINC00976811
MLS000566552
Oprea1_861356
ASN 01842880
Oprea1_007781
N-(3-Benzoyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-nicotinamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific demethylase 4E	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570

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
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Echinococcus granulosus	hypothetical protein	0.0916	1	1
Mycobacterium ulcerans	oxidoreductase	0.0916	1	1
Schistosoma mansoni	pol-related	0.0916	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0916	1	1
Brugia malayi	Bromodomain containing protein	0.0091	0.0736	0.0682
Echinococcus multilocularis	aldo keto reductase	0.0916	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0265	0.2698	0.2655
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0265	0.2698	0.2698
Echinococcus granulosus	voltage gated potassium channel subunit	0.0265	0.2698	0.2679
Echinococcus multilocularis	aldo keto reductase	0.0916	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Entamoeba histolytica	aldose reductase, putative	0.0916	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0265	0.2698	0.2679
Brugia malayi	jmjC domain containing protein	0.0071	0.0517	0.0462
Echinococcus multilocularis	aldehyde reductase	0.0651	0.7023	0.7015
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0916	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0529	0.0505
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0916	1	1
Onchocerca volvulus		0.0916	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0265	0.2698	0.2655
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0265	0.2698	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Schistosoma mansoni	potassium channel beta	0.0265	0.2698	0.2698
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0071	0.0517	0.0493
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0265	0.2698	0.2679
Leishmania major	prostaglandin f synthase, putative	0.0916	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0916	1	1
Entamoeba histolytica	aldose reductase, putative	0.0916	1	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0207	0.0182
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Leishmania major	aldo-keto reductase-like protein	0.0916	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0265	0.2698	0.5
Toxoplasma gondii	aldose reductase, putative	0.0916	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0916	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0265	0.2698	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0916	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Echinococcus multilocularis	aldo keto reductase	0.0916	1	1
Loa Loa (eye worm)	oxidoreductase	0.0916	1	1
Loa Loa (eye worm)	oxidoreductase	0.0916	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Onchocerca volvulus		0.0916	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Schistosoma mansoni	aldo-keto reductase	0.0916	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.0543	0.0543
Trichomonas vaginalis	aldo/keto reductase, putative	0.0916	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.0517	0.0517
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0529	0.0505
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Entamoeba histolytica	aldose reductase, putative	0.0916	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0916	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0073	0.0543	0.0543
Trypanosoma brucei	aldo-keto reductase, putative	0.0916	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Echinococcus granulosus	aldo keto reductase	0.0916	1	1
Giardia lamblia	Aldose reductase	0.0916	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0678	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0272	0.0272
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0071	0.0517	0.0493
Giardia lamblia	Aldose reductase	0.0916	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0916	1	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0073	0.0543	0.0518
Onchocerca volvulus		0.0916	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0916	1	1
Schistosoma mansoni	aldo-keto reductase	0.0916	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0298	0.0298
Loa Loa (eye worm)	oxidoreductase	0.0916	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0916	1	1
Echinococcus granulosus	aldehyde reductase	0.0651	0.7023	0.7015
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0073	0.0543	0.0543
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.9068	0.9065
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Onchocerca volvulus		0.0916	1	1
Echinococcus granulosus	aldo keto reductase	0.0916	1	1
Schistosoma mansoni	bromodomain containing protein	0.0076	0.0578	0.0578
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.024	0.024
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0916	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0916	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0916	1	1
Echinococcus granulosus	aldo keto reductase	0.0916	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0916	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0916	1	1
Onchocerca volvulus		0.0916	1	1
Onchocerca volvulus		0.0916	1	1
Loa Loa (eye worm)	oxidoreductase	0.0916	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0651	0.7023	0.5922
Trypanosoma cruzi	aldo/keto reductase, putative	0.0916	1	1
Brugia malayi	Bromodomain containing protein	0.0046	0.0239	0.0182
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0207	0.0182
Echinococcus multilocularis	aldo keto reductase	0.0916	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0265	0.2698	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0916	1	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0026	0.0026
Echinococcus multilocularis	lysine specific demethylase 5A	0.0071	0.0517	0.0493
Trichomonas vaginalis	aldo-keto reductase, putative	0.0916	1	1
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.9068	0.9068
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.9068	0.9065
Brugia malayi	jmjC domain containing protein	0.0073	0.0543	0.0488
Loa Loa (eye worm)	oxidoreductase	0.0916	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0916	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3696 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 Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (binding)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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)	50.1187 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: CHEMBL1414733

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 1306988