Detailed information for compound 1433671

Basic information

Technical information
  • TDR Targets ID: 1433671
  • Name: N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1- (2-phenylethyl)triazole-4-carboxamide
  • MW: 389.45 | Formula: C22H23N5O2
  • H donors: 1 H acceptors: 4 LogP: 2.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1nnn(c1)CCc1ccccc1
  • InChi: 1S/C22H23N5O2/c28-21-7-4-13-27(21)19-10-8-18(9-11-19)15-23-22(29)20-16-26(25-24-20)14-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,23,29)
  • InChiKey: BOKRSQDNHNHPRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[4-(2-oxo-1-pyrrolidinyl)phenyl]methyl]-1-(2-phenylethyl)-4-triazolecarboxamide
  • N-[4-(2-ketopyrrolidin-1-yl)benzyl]-1-(2-phenylethyl)triazole-4-carboxamide
  • N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
  • 1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
  • MLS000034835
  • ASN 09172753
  • SMR000000670
  • ZINC04399772

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0066 0.0133 0.5
Brugia malayi Cytochrome P450 family protein 0.0066 0.0133 0.0133
Echinococcus multilocularis 0.0066 0.0133 0.0203
Echinococcus granulosus serine:threonine protein kinase N2 0.0293 0.2832 0.4301
Echinococcus granulosus protein kinase C gamma type 0.0293 0.2832 0.4301
Echinococcus multilocularis serine threonine protein kinase 0.0293 0.2832 0.4301
Loa Loa (eye worm) cytochrome P450 0.0066 0.0133 0.0133
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0293 0.2832 0.2832
Brugia malayi Cytochrome P450 family protein 0.0245 0.227 0.227
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0567 0.6113 0.9284
Toxoplasma gondii AGC kinase 0.0854 0.9528 1
Trypanosoma brucei cytochrome P450, putative 0.0094 0.046 0.0331
Mycobacterium leprae putative cytochrome p450 0.0066 0.0133 0.5
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0293 0.2832 0.4301
Brugia malayi protein kinase C II. 0.0293 0.2832 0.2832
Giardia lamblia Kinase, AGC PKA 0.0567 0.6113 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0066 0.0133 0.5
Trichomonas vaginalis AGC family protein kinase 0.0293 0.2832 0.0104
Loa Loa (eye worm) cytochrome P450 family protein 0.0245 0.227 0.227
Loa Loa (eye worm) AGC/NDR protein kinase 0.0293 0.2832 0.2832
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0066 0.0133 0.5
Loa Loa (eye worm) AGC/AKT protein kinase 0.0893 1 1
Entamoeba histolytica protein kinase, putative 0.0854 0.9528 0.9342
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0066 0.0133 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0567 0.6113 0.9269
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0293 0.2832 0.4301
Echinococcus granulosus nervana 2 0.0561 0.6037 0.9169
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.2832 0.4301
Trichomonas vaginalis AGC family protein kinase 0.0293 0.2832 0.0104
Mycobacterium leprae Conserved hypothetical protein 0.0066 0.0133 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0561 0.6037 0.9169
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.2832 0.4301
Brugia malayi cytochrome P450 0.0066 0.0133 0.0133
Echinococcus granulosus serine/threonine protein kinase 0.0607 0.6584 1
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.2832 0.4301
Echinococcus multilocularis nervana 2 0.0561 0.6037 0.9169
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.2832 0.4301
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0066 0.0133 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.2832 0.4301
Trichomonas vaginalis AGC family protein kinase 0.0893 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0607 0.6584 1
Trichomonas vaginalis AGC family protein kinase 0.0893 1 1
Schistosoma mansoni atypical protein kinase C 0.0293 0.2832 0.4301
Loa Loa (eye worm) hypothetical protein 0.0293 0.2832 0.2832
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0293 0.2832 0.4301
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.2832 0.4301
Brugia malayi Hr1 repeat family protein 0.0293 0.2832 0.2832
Echinococcus granulosus protein kinase c epsilon type 0.0293 0.2832 0.4301
Entamoeba histolytica PH domain containing protein kinase, putative 0.0607 0.6584 0.5235
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0293 0.2832 0.4301
Entamoeba histolytica protein kinase, putative 0.0893 1 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0293 0.2832 0.4301
Echinococcus granulosus protein kinase c iota type 0.0293 0.2832 0.4301
Echinococcus multilocularis protein kinase c iota type 0.0293 0.2832 0.4301
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0293 0.2832 0.2832
Echinococcus multilocularis serine:threonine protein kinase 38 0.0293 0.2832 0.4301
Echinococcus multilocularis nervana 2 0.0561 0.6037 0.9169
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0066 0.0133 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0293 0.2832 0.4301
Trichomonas vaginalis AGC family protein kinase 0.0893 1 1
Schistosoma mansoni hypothetical protein 0.0066 0.0133 0.0203
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0066 0.0133 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0561 0.6037 0.9169
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0066 0.0133 0.5
Echinococcus multilocularis rac serine:threonine kinase 0.0607 0.6584 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0567 0.6113 0.9284
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0567 0.6113 0.9284
Echinococcus granulosus nervana 2 0.0561 0.6037 0.9169
Brugia malayi p70 ribosomal S6 kinase beta 0.0854 0.9528 0.9528
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0066 0.0133 0.5
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0293 0.2832 0.4301
Loa Loa (eye worm) AGC/PKN protein kinase 0.0293 0.2832 0.2832
Schistosoma mansoni serine/threonine kinase 0.0293 0.2832 0.4301
Echinococcus granulosus Protein kinase C brain isozyme 0.0293 0.2832 0.4301
Brugia malayi Protein kinase domain containing protein 0.0293 0.2832 0.2832
Trypanosoma cruzi Protein kinase B 0.0607 0.6584 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0066 0.0133 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0066 0.0133 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0066 0.0133 0.5
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0293 0.2832 0.4301
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0066 0.0133 0.5
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0567 0.6113 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0607 0.6584 0.5235
Trichomonas vaginalis AGC family protein kinase 0.0893 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0094 0.046 0.0507
Trichomonas vaginalis AGC family protein kinase 0.0332 0.3304 0.0755
Echinococcus granulosus NDR protein kinase 0.0293 0.2832 0.4301
Schistosoma mansoni serine/threonine-protein kinase 0.0607 0.6584 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0094 0.046 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0567 0.6113 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0066 0.0133 0.5
Entamoeba histolytica protein kinase 2, putative 0.0567 0.6113 0.4577
Brugia malayi Cytochrome P450 family protein 0.0094 0.046 0.046
Entamoeba histolytica protein kinase, putative 0.0893 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0293 0.2832 0.4301
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.2832 0.4301
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0066 0.0133 0.5
Leishmania major cytochrome p450-like protein 0.0094 0.046 1
Brugia malayi Protein kinase domain containing protein 0.0293 0.2832 0.2832
Trichomonas vaginalis AGC family protein kinase 0.0893 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0066 0.0133 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0094 0.046 0.046
Trypanosoma brucei rac serine-threonine kinase, putative 0.0893 1 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0066 0.0133 0.5
Trichomonas vaginalis AGC family protein kinase 0.0893 1 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0066 0.0133 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0094 0.046 0.046
Schistosoma mansoni serine/threonine-protein kinase 0.0607 0.6584 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0066 0.0133 0.5
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0293 0.2832 0.2832
Trichomonas vaginalis AGC family protein kinase 0.0293 0.2832 0.0104
Echinococcus multilocularis Glutaredoxin protein 5 0.0561 0.6037 0.9169
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0066 0.0133 0.5
Loa Loa (eye worm) CYP4Cod1 0.0094 0.046 0.046
Echinococcus multilocularis protein kinase c epsilon type 0.0293 0.2832 0.4301
Echinococcus granulosus cytochrome P450 2K1 0.0066 0.0133 0.0203
Brugia malayi Cytochrome P450 family protein 0.0094 0.046 0.046
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0854 0.9528 0.9528
Trichomonas vaginalis AGC family protein kinase 0.0893 1 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0293 0.2832 0.2832
Trypanosoma cruzi cytochrome P450, putative 0.0094 0.046 0.0507
Echinococcus granulosus Glutaredoxin protein 5 0.0561 0.6037 0.9169
Schistosoma mansoni cytochrome P450 0.0066 0.0133 0.0203

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 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

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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