Detailed information for compound 1296662

Basic information

Technical information
  • TDR Targets ID: 1296662
  • Name: (2E)-2-(thiophen-3-ylmethylidene)-1-azabicycl o[2.2.2]octan-3-one
  • MW: 219.303 | Formula: C12H13NOS
  • H donors: 0 H acceptors: 1 LogP: 2.37 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C2CCN(/C/1=C/c1cscc1)CC2
  • InChi: 1S/C12H13NOS/c14-12-10-1-4-13(5-2-10)11(12)7-9-3-6-15-8-9/h3,6-8,10H,1-2,4-5H2/b11-7+
  • InChiKey: YXFBTPRFLODMDF-YRNVUSSQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2E)-2-(3-thienylmethylene)quinuclidin-3-one
  • (2E)-2-(3-thienylmethylene)-3-quinuclidinone
  • MLS000861043
  • SMR000459827
  • JocDPGZ@PeJ{LrxQv[tluSUTBEH
  • SR-01000636756-1
  • 2-(3-thienylmethylidene)quinuclidin-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.2519 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0021 0.0019 0.0058
Echinococcus multilocularis zinc finger protein 0.0024 0.0078 0.0237
Schistosoma mansoni bromodomain containing protein 0.0076 0.1141 0.1141
Plasmodium falciparum plasmepsin VII 0.0021 0.0019 0.0142
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0016 0.005
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0983 0.2971
Brugia malayi T-complex protein 1, beta subunit 0.0026 0.0129 0.0395
Brugia malayi RNA binding protein 0.0069 0.0983 0.3006
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0026 0.0129 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.2226 0.8837
Plasmodium vivax aspartyl protease, putative 0.0021 0.0019 0.0251
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.015 0.0458
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.0129 0.0129
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0086 0.133 0.4067
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0059 0.4554
Loa Loa (eye worm) hypothetical protein 0.0052 0.0639 0.1914
Plasmodium vivax glutathione reductase, putative 0.0057 0.0752 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0021 0.0019 0.0142
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0059 0.018
Brugia malayi Bromodomain containing protein 0.0046 0.0533 0.163
Echinococcus granulosus carbonic anhydrase 0.0086 0.133 0.4067
Loa Loa (eye worm) hypothetical protein 0.0086 0.133 0.4038
Schistosoma mansoni ap endonuclease 0.0023 0.0059 0.0059
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0752 1
Plasmodium falciparum plasmepsin III 0.0021 0.0019 0.0142
Schistosoma mansoni carbonic anhydrase-related 0.0086 0.133 0.133
Loa Loa (eye worm) hypothetical protein 0.0085 0.1322 0.4013
Brugia malayi hypothetical protein 0.0021 0.0019 0.0058
Loa Loa (eye worm) RNA binding protein 0.0069 0.0983 0.2971
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0983 0.3006
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0059 0.0784
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0026 0.0129 1
Plasmodium falciparum plasmepsin VIII, putative 0.0021 0.0019 0.0142
Plasmodium falciparum carbonic anhydrase 0.0086 0.133 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0021 0.0019 0.0058
Echinococcus multilocularis carbonic anhydrase II 0.0182 0.3271 1
Trypanosoma brucei trypanothione reductase 0.0057 0.0752 0.2299
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0086 0.133 0.4067
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Mycobacterium tuberculosis Probable reductase 0.013 0.2226 0.8837
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0059 0.0131
Echinococcus granulosus carbonic anhydrase 0.0086 0.133 0.4067
Loa Loa (eye worm) glutathione reductase 0.0057 0.0752 0.226
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0019 0.0019
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0182 0.3271 1
Toxoplasma gondii aspartyl protease ASP3 0.0021 0.0019 0.0142
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0016 0.0016
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0019 0.0251
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0182 0.3271 1
Toxoplasma gondii thioredoxin reductase 0.0057 0.0752 0.5652
Plasmodium falciparum glutathione reductase 0.0057 0.0752 0.5652
Brugia malayi aspartic protease BmAsp-1, identical 0.0021 0.0019 0.0058
Echinococcus granulosus tar DNA binding protein 0.0069 0.0983 0.3006
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0026 0.0129 0.0395
Brugia malayi Bromodomain containing protein 0.0091 0.1426 0.4361
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1054 0.3222
Leishmania major carbonic anhydrase-like protein 0.0182 0.3271 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0059 0.0443
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.015 0.015
Schistosoma mansoni carbonic anhydrase 0.0086 0.133 0.133
Toxoplasma gondii hypothetical protein 0.0086 0.133 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0059 0.4554
Brugia malayi glutathione reductase 0.0057 0.0752 0.2299
Plasmodium vivax plasmepsin IV, putative 0.0021 0.0019 0.0251
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0086 0.133 0.4067
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.2519 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0059 0.018
Plasmodium falciparum plasmepsin IX 0.0021 0.0019 0.0142
Echinococcus multilocularis carbonic anhydrase 0.0086 0.133 0.4067
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0016 0.005
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0016 0.0016
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0016 0.0016
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0016 0.005
Loa Loa (eye worm) hypothetical protein 0.0049 0.0593 0.1771
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0019 0.0251
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0983 0.2971
Plasmodium falciparum thioredoxin reductase 0.0057 0.0752 0.5652
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2506 0.7651
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0026 0.0129 0.0395
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.0129 0.0129
Plasmodium vivax aspartyl protease, putative 0.0021 0.0019 0.0251
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0086 0.133 0.4038
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0059 1
Plasmodium falciparum plasmepsin VI 0.0021 0.0019 0.0142
Loa Loa (eye worm) hypothetical protein 0.0086 0.133 0.4038
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0059 0.018
Schistosoma mansoni hypothetical protein 0.0025 0.0103 0.0103
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0026 0.0129 0.0395
Onchocerca volvulus 0.0021 0.0019 0.5
Echinococcus granulosus zinc finger protein 0.0024 0.0078 0.0237
Schistosoma mansoni carbonic anhydrase-related 0.0086 0.133 0.133
Plasmodium falciparum plasmepsin X 0.0021 0.0019 0.0142
Brugia malayi PHD-finger family protein 0.003 0.0207 0.0634
Loa Loa (eye worm) aspartyl protease 6 0.0021 0.0019 0.0008
Trypanosoma brucei carbonic anhydrase-like protein 0.0182 0.3271 1
Trichomonas vaginalis chaperonin, putative 0.0026 0.0129 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0086 0.133 0.4067
Brugia malayi hypothetical protein 0.0021 0.0019 0.0058
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0021 0.0019 0.0058
Loa Loa (eye worm) hypothetical protein 0.0086 0.133 0.4038
Brugia malayi TAR-binding protein 0.0069 0.0983 0.3006
Loa Loa (eye worm) hypothetical protein 0.0021 0.0019 0.0008
Brugia malayi aspartic protease BmAsp-2, identical 0.0021 0.0019 0.0058
Brugia malayi Thioredoxin reductase 0.0057 0.0752 0.2299
Toxoplasma gondii aspartyl protease ASP1 0.0021 0.0019 0.0142
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Schistosoma mansoni carbonic anhydrase-related 0.0086 0.133 0.133
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0059 0.4554
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0059 0.018
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.2519 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0535 0.1594
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1054 0.3222
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0059 0.018
Plasmodium vivax plasmepsin V, putative 0.0021 0.0019 0.0251
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0182 0.3271 0.3271
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Leishmania major trypanothione reductase 0.0057 0.0752 0.2299
Brugia malayi MH2 domain containing protein 0.0144 0.2506 0.7663
Echinococcus granulosus carbonic anhydrase II 0.0182 0.3271 1
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0752 0.2299
Schistosoma mansoni hypothetical protein 0.0086 0.133 0.133
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0059 0.0234
Plasmodium falciparum plasmepsin V 0.0021 0.0019 0.0142
Echinococcus multilocularis carbonic anhydrase 0.0086 0.133 0.4067
Toxoplasma gondii t-complex protein beta subunit 0.0026 0.0129 0.0972
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0752 0.226
Schistosoma mansoni zinc finger protein 0.0024 0.0078 0.0078
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.0752 0.2985
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0059 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0752 0.2299
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0103 0.0268
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0983 0.0983
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0752 0.2299
Plasmodium falciparum plasmepsin IV 0.0021 0.0019 0.0142
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2506 0.7651
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0021 0.0019 0.0142
Loa Loa (eye worm) hypothetical protein 0.0021 0.0019 0.0008
Plasmodium falciparum plasmepsin II 0.0021 0.0019 0.0142
Brugia malayi T-complex protein 1, beta subunit 0.0026 0.0129 0.0395
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0016 0.005
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.0129 0.0129
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0031 0.0046
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.2226 0.8837
Onchocerca volvulus 0.0021 0.0019 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.2226 0.8837
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0016 0.0016
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0476 0.1454
Loa Loa (eye worm) hypothetical protein 0.0021 0.0019 0.0008
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0182 0.3271 0.3271
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0983 0.0983
Plasmodium falciparum T-complex protein 1 subunit beta 0.0026 0.0129 0.0972
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0026 0.0129 0.172
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0086 0.133 0.4067
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.2226 0.8837
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0182 0.3271 1
Giardia lamblia TCP-1 chaperonin subunit beta 0.0026 0.0129 1
Toxoplasma gondii aspartyl protease 0.0021 0.0019 0.0142
Echinococcus multilocularis carbonic anhydrase 0.0086 0.133 0.4067
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0019 0.0019
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0983 0.0983
Plasmodium vivax aspartyl protease, putative 0.0021 0.0019 0.0251
Brugia malayi Pepsin A precursor 0.0021 0.0019 0.0058
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.2226 0.8837
Leishmania major T-complex protein 1, beta subunit, putative 0.0026 0.0129 0.0395
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0983 0.0983
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0021 0.0019 0.0008
Toxoplasma gondii exonuclease III APE 0.0023 0.0059 0.0443
Plasmodium falciparum plasmepsin I 0.0021 0.0019 0.0142
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0983 0.3006
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0476 0.1454
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0059 0.018
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0021 0.0019 0.146
Loa Loa (eye worm) carbonic anhydrase 3 0.0182 0.3271 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.2519 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.015 0.0458
Echinococcus granulosus carbonic anhydrase 0.0086 0.133 0.4067
Loa Loa (eye worm) T-complex protein 1 0.0026 0.0129 0.0348
Schistosoma mansoni ap endonuclease 0.0023 0.0059 0.0059
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0182 0.3271 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0983 0.0983
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0021 0.0019 0.0008
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0059 0.018
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0019 0.0019
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0182 0.3271 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0059 1
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0026 0.0129 0.0395

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

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

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.