Detailed information for compound 1412679

Basic information

Technical information
  • TDR Targets ID: 1412679
  • Name: 5-ethyl-N-(thiophen-2-ylmethyl)thiophene-2-ca rboxamide
  • MW: 251.368 | Formula: C12H13NOS2
  • H donors: 1 H acceptors: 1 LogP: 3.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(s1)C(=O)NCc1cccs1
  • InChi: 1S/C12H13NOS2/c1-2-9-5-6-11(16-9)12(14)13-8-10-4-3-7-15-10/h3-7H,2,8H2,1H3,(H,13,14)
  • InChiKey: ULOICNLNTDHSOG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-ethyl-N-(2-thienylmethyl)thiophene-2-carboxamide
  • 5-ethyl-N-(2-thienylmethyl)-2-thiophenecarboxamide
  • MLS000065707
  • SMR000080370
  • IVK/1210685
  • ZINC01053932

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Loa Loa (eye worm) matrixin family protein 0.0134 0.0968 0.1583
Schistosoma mansoni survival motor neuron protein 0.0058 0.0158 0.0258
Echinococcus multilocularis 0.0496 0.4841 0.4841
Loa Loa (eye worm) hypothetical protein 0.006 0.0181 0.0296
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0374 0.3533 0.578
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0616 0.6113 1
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Brugia malayi Matrixin family protein 0.006 0.0181 0.0296
Schistosoma mansoni hypothetical protein 0.0058 0.0158 0.0258
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0119 0.0808 0.2286
Onchocerca volvulus 0.0086 0.0451 0.4661
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.022 0.1883 0.3081
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Mycobacterium leprae PROBABLE HYDROLASE 0.0074 0.0322 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2587 0.4232
Onchocerca volvulus 0.006 0.0181 0.1872
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.006 0.0181 0.0296
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0374 0.3533 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0181 0.0296
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0374 0.3533 0.3533
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0074 0.0322 0.0527
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0145 0.1089 0.3082
Brugia malayi endoprotease bli-4 precursor 0.0616 0.6113 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0145 0.1089 0.3082
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0374 0.3533 1
Mycobacterium ulcerans hydrolase 0.0074 0.0322 1
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0119 0.0808 0.2286
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.022 0.1883 0.1883
Brugia malayi Hemopexin family protein 0.0086 0.0451 0.0738
Schistosoma mansoni furin-1 (S08 family) 0.0268 0.2396 0.392
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Echinococcus multilocularis neuroendocrine convertase 2 0.0387 0.3669 0.3669
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0145 0.1089 0.3082
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Brugia malayi proprotein convertase 2 0.0387 0.3669 0.6002
Echinococcus granulosus furin 0.0616 0.6113 1
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Loa Loa (eye worm) endoprotease bli-4 0.0616 0.6113 1
Brugia malayi Matrixin family protein 0.006 0.0181 0.0296
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0145 0.1089 0.3082
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0145 0.1089 0.1781
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Loa Loa (eye worm) hypothetical protein 0.006 0.0181 0.0296
Brugia malayi neuroendocrine convertase 1 precursor 0.0387 0.3669 0.6002
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2504 1
Echinococcus granulosus neuroendocrine convertase 2 0.0387 0.3669 0.6002
Loa Loa (eye worm) matrixin family protein 0.0146 0.1097 0.1794
Schistosoma mansoni hypothetical protein 0.0119 0.0808 0.1321
Trichomonas vaginalis hypothetical protein 0.0119 0.0808 0.2286
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0074 0.0322 0.1286
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0145 0.1089 0.3082
Schistosoma mansoni hypothetical protein 0.0086 0.0451 0.0738
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0158 0.0258
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Onchocerca volvulus Matrix metalloproteinase homolog 0.0134 0.0968 1
Echinococcus granulosus Furin 1 0.0145 0.1089 0.1781
Loa Loa (eye worm) hypothetical protein 0.0074 0.0322 0.0527
Brugia malayi Matrixin family protein 0.006 0.0181 0.0296
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2587 0.2587
Brugia malayi Matrixin family protein 0.006 0.0181 0.0296
Giardia lamblia High cysteine membrane protein Group 2 0.0229 0.198 1
Onchocerca volvulus Matrilysin homolog 0.006 0.0181 0.1872
Loa Loa (eye worm) proprotein convertase 2 0.0145 0.1089 0.1781
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0145 0.1089 0.3082
Loa Loa (eye worm) matrix metalloproteinase 0.006 0.0181 0.0296
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0119 0.0808 0.2286
Onchocerca volvulus Matrilysin homolog 0.0134 0.0968 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0616 0.6113 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.2115 0.346
Brugia malayi hypothetical protein 0.0286 0.2587 0.4232
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi celfurPC protein 0.0496 0.4841 0.7919
Brugia malayi Matrixin family protein 0.0146 0.1097 0.1794
Loa Loa (eye worm) hypothetical protein 0.0286 0.2587 0.4232
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0808 0.2286
Onchocerca volvulus 0.0058 0.0158 0.1631
Echinococcus multilocularis Furin 1 0.0145 0.1089 0.1089

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 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 Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 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

Bibliographic References

No literature references available for this target.

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