Detailed information for compound 1346272

Basic information

Technical information
  • TDR Targets ID: 1346272
  • Name: 3-cyano-N-(2-phenylethyl)-N-(thiophen-2-ylmet hyl)benzamide
  • MW: 346.445 | Formula: C21H18N2OS
  • H donors: 0 H acceptors: 2 LogP: 4.27 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)C(=O)N(Cc1cccs1)CCc1ccccc1
  • InChi: 1S/C21H18N2OS/c22-15-18-8-4-9-19(14-18)21(24)23(16-20-10-5-13-25-20)12-11-17-6-2-1-3-7-17/h1-10,13-14H,11-12,16H2
  • InChiKey: UNDQRZWVHJZNAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-cyano-N-(2-phenylethyl)-N-(2-thienylmethyl)benzamide
  • T5549766
  • ZINC08036706

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4215 0.3642
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.5595 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.5595 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.1537
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.511 0.4637
Brugia malayi TAR-binding protein 0.0076 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.09
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.5595 0.5
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.5595 0.5548
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.09
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.5595 1
Schistosoma mansoni cpg binding protein 0.0035 0.4215 0.4154
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.1537
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.7745 0.7527
Echinococcus granulosus cpg binding protein 0.0037 0.4488 0.4131
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.1968
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.5595 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.7745 0.7522
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Loa Loa (eye worm) hypothetical protein 0.0045 0.5595 0.5159
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.09
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0609 0.0509
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.5595 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4488 0.443
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.1968
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.09
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Brugia malayi CXXC zinc finger family protein 0.0035 0.4215 0.3655
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2052 0.1283
Schistosoma mansoni cpg binding protein 0.0037 0.4488 0.443
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Onchocerca volvulus 0.0035 0.4215 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.7745 0.7527
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2052 0.1283
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0901 0.0311
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.5595 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.5595 0.5309
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.5595 0.5309
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.7745 0.7522
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.1968
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.09
Schistosoma mansoni hypothetical protein 0.0041 0.511 0.5058
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.5595 0.5169
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.5595 0.5309
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.09
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.5595 0.5309
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.5595 0.5309
Echinococcus granulosus GPCR family 2 0.0019 0.2052 0.1537
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.1968
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0504 0.09
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Trichomonas vaginalis helicase, putative 0.0008 0.0504 0.09
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8507 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2052 0.1265
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0504 0.09
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.5595 0.5309
Loa Loa (eye worm) hypothetical protein 0.0019 0.2052 0.1265
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Loa Loa (eye worm) hypothetical protein 0.0041 0.511 0.4626
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.1537
Echinococcus multilocularis GPCR, family 2 0.0019 0.2052 0.1537
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.5595 0.5548
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.5595 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.1537
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0901 0.0311
Echinococcus multilocularis cpg binding protein 0.0037 0.4488 0.4131
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.09
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.5595 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.9594 0.959

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 7.3753 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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.

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