Detailed information for compound 210278

Basic information

Technical information
  • TDR Targets ID: 210278
  • Name: (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3 -yl)-(4-nitrophenyl)methanone
  • MW: 302.348 | Formula: C15H14N2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1sc2c(c1C(=O)c1ccc(cc1)[N+](=O)[O-])CCCC2
  • InChi: 1S/C15H14N2O3S/c16-15-13(11-3-1-2-4-12(11)21-15)14(18)9-5-7-10(8-6-9)17(19)20/h5-8H,1-4,16H2
  • InChiKey: YYNZJDLJGYZNKT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2-amino-4,5,6,7-tetrahydrobenzothiophen-3-yl)-(4-nitrophenyl)methanone
  • (2-azanyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-nitrophenyl)methanone

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.2157 0.2157
Schistosoma mansoni hypothetical protein 0.0045 0.161 0.161
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.6239 0.885
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1673 0.3002
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.1999 0.1999
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0045 0.161 0.4483
Onchocerca volvulus Arrow homolog 0.0029 0.0641 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.359 1
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0045 0.161 0.2888
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0125 0.6239 0.875
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.359 1
Schistosoma mansoni hypothetical protein 0.0036 0.1061 0.1061
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.2157 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0019 0.0076 0.0107
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0053 0.2079 0.3729
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0019 0.0076 0.0351
Schistosoma mansoni hypothetical protein 0.0036 0.1061 0.1061
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.359 0.4667
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0019 0.0076 0.0351
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.1999 0.2836
Trichomonas vaginalis mercuric reductase, putative 0.0019 0.0076 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1673 0.1673
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.2157 0.2157
Echinococcus multilocularis GPCR, family 2 0.0036 0.1061 0.1061
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.359 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0019 0.0076 0.0351
Echinococcus multilocularis fibrillin 1 0.0032 0.0828 0.0828
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0076 0.0351
Echinococcus multilocularis laminin 0.0032 0.0828 0.0828
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0076 0.0136
Brugia malayi Latrophilin receptor protein 2 0.0036 0.1061 0.1903
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0029 0.0641 0.115
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.6239 0.885
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.1061 0.1061
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0045 0.161 0.161
Schistosoma mansoni hypothetical protein 0.0078 0.352 0.352
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.0076 0.0076
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0029 0.0641 0.115
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.6239 0.885
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1673 0.1673
Schistosoma mansoni hypothetical protein 0.0036 0.1061 0.1061
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.3486 0.6252
Plasmodium vivax glutathione reductase, putative 0.0055 0.2157 0.6009
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.0053 0.2079 0.579
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.1061 0.1061
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0076 0.0351
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1673 0.3002
Giardia lamblia NADH oxidase lateral transfer candidate 0.0019 0.0076 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.359 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0076 0.0351
Loa Loa (eye worm) AStacin protease 0.0062 0.2571 0.4612
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.7049 1
Brugia malayi hypothetical protein 0.0041 0.1354 0.2429
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0045 0.161 0.4483
Loa Loa (eye worm) hypothetical protein 0.0113 0.5575 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0019 0.0076 0.0211
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0045 0.161 0.2888
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.0076 0.0076
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.1061 0.1903
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.1999 0.2836
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.0076 0.0351
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.352 0.352
Echinococcus granulosus expressed protein 0.0053 0.2079 0.2079
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.0076 0.0351
Loa Loa (eye worm) hypothetical protein 0.0036 0.1061 0.1903
Toxoplasma gondii TIM10 family protein, putative 0.0053 0.2079 0.579
Loa Loa (eye worm) hypothetical protein 0.0029 0.0641 0.115
Plasmodium falciparum thioredoxin reductase 0.0019 0.0076 0.0211
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0053 0.2079 0.3729
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.359 0.359
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0019 0.0076 0.0211
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0045 0.161 0.4483
Loa Loa (eye worm) hypothetical protein 0.0079 0.359 0.6441
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.1061 0.1061
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.5575 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0563 0.1568
Echinococcus granulosus GPCR family 2 0.0036 0.1061 0.1061
Brugia malayi hypothetical protein 0.0078 0.352 0.6315
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0053 0.2079 0.2079
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.2157 0.6009
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0076 0.0351
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.359 0.359
Toxoplasma gondii calcium binding egf domain-containing protein 0.0032 0.0828 0.2307
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.1061 0.1903
Schistosoma mansoni egf-like domain protein 0.0029 0.0641 0.0641
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0019 0.0076 0.0211
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0032 0.0828 0.1486
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.0053 0.2079 0.579
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.1999 0.1999
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.0053 0.2079 0.579
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0045 0.161 0.2888
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.352 0.352
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1673 0.1673
Brugia malayi Probable ClpP-like protease 0.0079 0.359 0.6441
Schistosoma mansoni hypothetical protein 0.0036 0.1061 0.1061
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.1061 0.1061
Schistosoma mansoni hypothetical protein 0.0078 0.3486 0.3486
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0019 0.0076 0.0351
Echinococcus multilocularis Tolloid protein 1 0.0099 0.4729 0.4729
Echinococcus granulosus Tolloid protein 1 0.0099 0.4729 0.4729
Toxoplasma gondii thioredoxin reductase 0.0055 0.2157 0.6009
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.359 1
Schistosoma mansoni hypothetical protein 0.019 1 1
Trichomonas vaginalis glutathione reductase, putative 0.0019 0.0076 0.5
Trypanosoma brucei trypanothione reductase 0.0055 0.2157 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0076 0.0351
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0099 0.4729 0.8482
Entamoeba histolytica hypothetical protein 0.0078 0.352 0.5
Echinococcus multilocularis expressed protein 0.0053 0.2079 0.2079
Entamoeba histolytica hypothetical protein 0.0078 0.352 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.4494 0.8062
Brugia malayi Thioredoxin reductase 0.0055 0.2157 0.387
Leishmania major trypanothione reductase 0.0055 0.2157 1
Plasmodium falciparum thioredoxin reductase 0.0055 0.2157 0.6009
Brugia malayi glutathione reductase 0.0055 0.2157 0.387
Loa Loa (eye worm) glutathione reductase 0.0055 0.2157 0.387
Echinococcus granulosus laminin 0.0032 0.0828 0.0828
Plasmodium falciparum glutathione reductase 0.0019 0.0076 0.0211
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0019 0.0076 0.0211
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.7049 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0641 0.115
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0563 0.1568
Loa Loa (eye worm) hypothetical protein 0.0032 0.0828 0.1486
Brugia malayi Calcium binding EGF domain containing protein 0.0032 0.0828 0.1486
Loa Loa (eye worm) hypothetical protein 0.0045 0.161 0.2888
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.359 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0076 0.0351
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0076 0.0351
Loa Loa (eye worm) hypothetical protein 0.0078 0.3486 0.6252
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0076 0.0351
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.5575 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.359 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.6239 0.885
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.0076 0.0076
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0563 0.1387
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.1999 0.2214
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.352 0.352
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0099 0.4729 0.4729
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1673 0.1673
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0076 0.0351
Entamoeba histolytica hypothetical protein 0.0078 0.352 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.359 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.359 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1673 0.1673
Schistosoma mansoni hypothetical protein 0.019 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1673 0.1673
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.359 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.2157 0.306
Toxoplasma gondii NADPH-glutathione reductase 0.0019 0.0076 0.0211
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.2157 0.387
Brugia malayi hypothetical protein 0.0041 0.1354 0.2429
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1673 0.1673
Entamoeba histolytica hypothetical protein 0.0078 0.352 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.359 0.359
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.7049 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.5575 1
Trypanosoma cruzi trypanothione reductase, putative 0.0019 0.0076 0.0351
Loa Loa (eye worm) hypothetical protein 0.004 0.1317 0.2362
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.6239 0.885
Toxoplasma gondii hypothetical protein 0.0027 0.0563 0.1568
Toxoplasma gondii calcium binding egf domain-containing protein 0.0032 0.0828 0.2307
Brugia malayi Fibulin-1 precursor 0.0032 0.0828 0.1486
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0019 0.0076 0.0211
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0076 0.0351
Plasmodium falciparum glutathione reductase 0.0055 0.2157 0.6009
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.7049 1
Echinococcus multilocularis geminin 0.019 1 1
Mycobacterium tuberculosis Probable reductase 0.0125 0.6239 0.885

Activities

Activity type Activity value Assay description Source Reference
Antagonism (functional) = 19.5 % Antagonistic activity expressed as percent displacement of 0.4 nM of [3H]-DPCPX from adenosine A1 receptors in rat brain cortex membranes at 10 uM ChEMBL. 10479294
Antagonism (functional) = 19.5 % Antagonistic activity expressed as percent displacement of 0.4 nM of [3H]-DPCPX from adenosine A1 receptors in rat brain cortex membranes at 10 uM ChEMBL. 10479294
Enhancement (binding) = 33.9 % Enhancing activity at 10 microM PD 81,723 (100%) at Adenosine A1 receptor in rat brain cortex membranes ChEMBL. 10479294
Enhancement (binding) = 33.9 % Enhancing activity at 10 microM PD 81,723 (100%) at Adenosine A1 receptor in rat brain cortex membranes ChEMBL. 10479294

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

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.