Detailed information for compound 1036522

Basic information

Technical information
  • TDR Targets ID: 1036522
  • Name: 2-(2-methyl-4-nitroimidazol-1-yl)-N-(phenylme thyl)acetamide
  • MW: 274.275 | Formula: C13H14N4O3
  • H donors: 1 H acceptors: 4 LogP: 1.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1cc(nc1C)[N+](=O)[O-])NCc1ccccc1
  • InChi: 1S/C13H14N4O3/c1-10-15-12(17(19)20)8-16(10)9-13(18)14-7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H,14,18)
  • InChiKey: ANDXGHGQPGMSAU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-methyl-4-nitro-imidazol-1-yl)-N-(phenylmethyl)acetamide
  • 2-(2-methyl-4-nitro-1-imidazolyl)-N-(phenylmethyl)acetamide
  • N-(benzyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide
  • 2-(2-methyl-4-nitro-imidazol-1-yl)-N-(phenylmethyl)ethanamide
  • ZINC00088446
  • Oprea1_529972
  • EU-0019248
  • Oprea1_203423
  • AG-205/40649900
  • A2508/0106596
  • BAS 03210461
  • N-Benzyl-2-(2-methyl-4-nitro-imidazol-1-yl)-acetamide

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
Loa Loa (eye worm) TK/ROR protein kinase 0.00395031 0.00113614 0.00286192
Leishmania major protein kinase, putative 0.0484393 0.0795442 0.210145
Loa Loa (eye worm) cytochrome P450 family protein 0.031465 0.0496285 0.189834
Mycobacterium leprae putative cytochrome p450 0.0212355 0.0315998 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.150688 0.259749 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0212355 0.0315998 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0212355 0.0315998 0.5
Echinococcus granulosus aurora kinase A 0.0484393 0.0795442 0.107503
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0212355 0.0315998 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.00444398 0.0020062 0.0027234
Entamoeba histolytica serine/threonine protein kinase, putative 0.150688 0.259749 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0484393 0.0795442 0.5
Echinococcus granulosus Immunoglobulin 0.0195743 0.028672 0.0384078
Onchocerca volvulus 0.0991982 0.169002 0.650105
Onchocerca volvulus Tyrosine kinase homolog 0.103148 0.175964 0.676949
Loa Loa (eye worm) hypothetical protein 0.0195743 0.028672 0.109032
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.031465 0.0496285 1
Echinococcus granulosus defective proboscis extension response 0.0195743 0.028672 0.0384078
Schistosoma mansoni cell adhesion molecule 0.00444398 0.0020062 0.0020062
Schistosoma mansoni tyrosine kinase 0.00804009 0.00834403 0.00834403
Schistosoma mansoni nephrin 0.00444398 0.0020062 0.0020062
Trypanosoma cruzi cytochrome P450, putative 0.031465 0.0496285 0.0790213
Echinococcus granulosus contactin 0.00444398 0.0020062 0.00218987
Loa Loa (eye worm) hypothetical protein 0.00444398 0.0020062 0.00621663
Echinococcus multilocularis roundabout 2 0.0240183 0.0365042 0.049554
Schistosoma mansoni vesicular amine transporter 0.0195743 0.028672 0.028672
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00422049 0.00161232 0.00469791
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.00804009 0.00834403 0.010798
Echinococcus granulosus twitchin 0.0228799 0.034498 0.0463207
Loa Loa (eye worm) hypothetical protein 0.0102295 0.0122027 0.0455315
Echinococcus granulosus fibroblast growth factor receptor 4 0.00804009 0.00834403 0.010798
Brugia malayi Immunoglobulin I-set domain containing protein 0.00444398 0.0020062 0.00621663
Onchocerca volvulus Basement membrane proteoglycan homolog 0.00422049 0.00161232 0.00469791
Echinococcus granulosus roundabout 2 0.00444398 0.0020062 0.00218987
Schistosoma mansoni cell adhesion molecule 0.00444398 0.0020062 0.0020062
Loa Loa (eye worm) hypothetical protein 0.0259402 0.0398914 0.152291
Schistosoma mansoni kinase 0.570709 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.122863 0.210709 0.810914
Schistosoma mansoni titin 0.00352915 0.000393887 0.000393887
Schistosoma mansoni hypothetical protein 0.0212355 0.0315998 0.0315998
Brugia malayi Immunoglobulin I-set domain containing protein 0.00422049 0.00161232 0.00469791
Schistosoma mansoni roundabout 0.00422049 0.00161232 0.00161232
Brugia malayi Cytochrome P450 family protein 0.031465 0.0496285 0.189834
Loa Loa (eye worm) TK protein kinase 0.0100804 0.0119399 0.0445181
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.150688 0.259749 1
Echinococcus multilocularis 0.0212355 0.0315998 0.0428964
Trypanosoma cruzi polo-like protein kinase, putative 0.150688 0.259749 1
Brugia malayi serine/threonine protein kinase 6 0.0484393 0.0795442 0.305181
Brugia malayi Fibronectin type III domain containing protein 0.0197978 0.0290659 0.110551
Loa Loa (eye worm) cytochrome P450 0.0212355 0.0315998 0.120321
Loa Loa (eye worm) hypothetical protein 0.00422049 0.00161232 0.00469791
Echinococcus multilocularis roundabout 2 0.00444398 0.0020062 0.0027234
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.00444398 0.0020062 0.0027234
Trypanosoma brucei polo-like protein kinase 0.150688 0.259749 1
Brugia malayi hypothetical protein 0.0197978 0.0290659 0.110551
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0212355 0.0315998 0.5
Schistosoma mansoni cytochrome P450 0.0212355 0.0315998 0.0315998
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0195743 0.028672 0.028672
Brugia malayi Immunoglobulin I-set domain containing protein 0.00422049 0.00161232 0.00469791
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0212355 0.0315998 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.00422049 0.00161232 0.00469791
Echinococcus granulosus neuroglian 0.00444398 0.0020062 0.00218987
Schistosoma mansoni septate junction protein 0.00422049 0.00161232 0.00161232
Loa Loa (eye worm) hypothetical protein 0.0197978 0.0290659 0.110551
Loa Loa (eye worm) hypothetical protein 0.00422049 0.00161232 0.00469791
Echinococcus granulosus cytochrome P450 2K1 0.0212355 0.0315998 0.0423843
Schistosoma mansoni cell adhesion molecule 0.00422049 0.00161232 0.00161232
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.00570933 0.00423627 0.0148151
Brugia malayi Immunoglobulin I-set domain containing protein 0.122863 0.210709 0.810914
Trichomonas vaginalis CAMK family protein kinase 0.150688 0.259749 1
Echinococcus multilocularis neuroglian 0.00444398 0.0020062 0.0027234
Leishmania major cytochrome p450-like protein 0.031465 0.0496285 0.0790213
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0212355 0.0315998 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.150688 0.259749 0.35226
Trichomonas vaginalis CAMK family protein kinase 0.150688 0.259749 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0100804 0.0119399 0.0445181
Brugia malayi Immunoglobulin I-set domain containing protein 0.00422049 0.00161232 0.00469791
Loa Loa (eye worm) hypothetical protein 0.0237948 0.0361103 0.137712
Loa Loa (eye worm) hypothetical protein 0.00422049 0.00161232 0.00469791
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.00395031 0.00113614 0.0015423
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0195743 0.028672 0.038922
Schistosoma mansoni serine/threonine protein kinase 0.0484393 0.0795442 0.0795442
Brugia malayi serine/threonine-protein kinase plk-2 0.150688 0.259749 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0217545 0.0325144 0.0436266
Loa Loa (eye worm) hypothetical protein 0.00422049 0.00161232 0.00469791
Brugia malayi hypothetical protein 0.0259402 0.0398914 0.152291
Trypanosoma brucei aurora B kinase 0.0484393 0.0795442 0.210145
Loa Loa (eye worm) hypothetical protein 0.0195743 0.028672 0.109032
Trichomonas vaginalis CAMK family protein kinase 0.150688 0.259749 1
Echinococcus multilocularis tyrosine protein kinase otk 0.00422049 0.00161232 0.0021887
Echinococcus granulosus tyrosine protein kinase otk 0.00422049 0.00161232 0.00165489
Brugia malayi Prion-like- 0.00422049 0.00161232 0.00469791
Schistosoma mansoni serine/threonine protein kinase 0.00352915 0.000393887 0.000393887
Loa Loa (eye worm) AUR protein kinase 0.0484393 0.0795442 0.305181
Echinococcus multilocularis roundabout 2 0.00444398 0.0020062 0.0027234
Trichomonas vaginalis CAMK family protein kinase 0.150688 0.259749 1
Loa Loa (eye worm) hypothetical protein 0.00422049 0.00161232 0.00469791
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.00804009 0.00834403 0.0113269
Brugia malayi Immunoglobulin I-set domain containing protein 0.00444398 0.0020062 0.00621663
Loa Loa (eye worm) hypothetical protein 0.0217545 0.0325144 0.123847
Trypanosoma cruzi polo-like protein kinase, putative 0.150688 0.259749 1
Echinococcus granulosus neuroglian 0.0216146 0.0322679 0.0432918
Loa Loa (eye worm) hypothetical protein 0.0237948 0.0361103 0.137712
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0212355 0.0315998 0.5
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.00395031 0.00113614 0.00100814
Schistosoma mansoni cell adhesion molecule 0.021978 0.0329083 0.0329083
Giardia lamblia Kinase, PLK 0.150688 0.259749 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0212355 0.0315998 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0212355 0.0315998 0.5
Trypanosoma cruzi cytochrome P450, putative 0.031465 0.0496285 0.0790213
Echinococcus multilocularis Immunoglobulin 0.0195743 0.028672 0.038922
Loa Loa (eye worm) hypothetical protein 0.0197978 0.0290659 0.110551
Schistosoma mansoni tyrosine kinase 0.00613049 0.00497852 0.00497852
Mycobacterium leprae Conserved hypothetical protein 0.0212355 0.0315998 0.5
Brugia malayi Cytochrome P450 family protein 0.0212355 0.0315998 0.120321
Echinococcus multilocularis aurora kinase A 0.0484393 0.0795442 0.10798
Trypanosoma cruzi aurora B kinase, putative 0.0484393 0.0795442 0.210145
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0212355 0.0315998 0.5
Schistosoma mansoni protein kinase 0.0484393 0.0795442 0.0795442
Echinococcus multilocularis titin 0.00352915 0.000393887 0.000534697
Echinococcus multilocularis neuroglian 0.0216146 0.0322679 0.0438033
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0212355 0.0315998 0.5
Trichomonas vaginalis CAMK family protein kinase 0.150688 0.259749 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.00444398 0.0020062 0.0027234
Loa Loa (eye worm) AUR protein kinase 0.0484393 0.0795442 0.305181
Loa Loa (eye worm) cytochrome P450 family protein 0.031465 0.0496285 0.189834
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.00444398 0.0020062 0.0027234
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0195743 0.028672 0.028672
Toxoplasma gondii aurora kinase 0.0484393 0.0795442 1
Schistosoma mansoni septate junction protein 0.00422049 0.00161232 0.00161232
Schistosoma mansoni titin 0.00422049 0.00161232 0.00161232
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00422049 0.00161232 0.00469791
Brugia malayi Cytochrome P450 family protein 0.031465 0.0496285 0.189834
Onchocerca volvulus Serine\/threonine kinase homolog 0.150688 0.259749 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0212355 0.0315998 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0212355 0.0315998 0.5
Echinococcus multilocularis Immunoglobulin 0.0195743 0.028672 0.038922
Loa Loa (eye worm) hypothetical protein 0.00422049 0.00161232 0.00469791
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0212355 0.0315998 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0484393 0.0795442 0.305181
Echinococcus granulosus hemicentin 1 0.00422049 0.00161232 0.00165489
Loa Loa (eye worm) hypothetical protein 0.0197978 0.0290659 0.110551
Echinococcus multilocularis peroxidasin 0.00422498 0.00162023 0.00219944
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0212355 0.0315998 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.00422049 0.00161232 0.00469791
Schistosoma mansoni serine/threonine protein kinase 0.150688 0.259749 0.259749
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.150688 0.259749 0.352607
Trichomonas vaginalis CAMK family protein kinase 0.150688 0.259749 1
Brugia malayi Peroxidasin 0.00422498 0.00162023 0.00472841
Loa Loa (eye worm) CYP4Cod1 0.031465 0.0496285 0.189834
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.421286 0.736655 1
Echinococcus granulosus lachesin 0.00422049 0.00161232 0.00165489
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0484393 0.0795442 0.107503
Echinococcus multilocularis fibroblast growth factor receptor 4 0.00804009 0.00834403 0.0113269
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.00444398 0.0020062 0.00218987
Brugia malayi Immunoglobulin I-set domain containing protein 0.00422049 0.00161232 0.00469791
Loa Loa (eye worm) hypothetical protein 0.0195788 0.02868 0.109063
Trypanosoma brucei cytochrome P450, putative 0.031465 0.0496285 0.0790213
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.00422049 0.00161232 0.00161232
Brugia malayi cytochrome P450 0.0212355 0.0315998 0.120321
Echinococcus multilocularis lachesin 0.00422049 0.00161232 0.0021887
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0212355 0.0315998 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0212355 0.0315998 0.5
Schistosoma mansoni nephrin 0.0218381 0.0326618 0.0326618
Echinococcus granulosus roundabout 2 0.0240183 0.0365042 0.0490455
Brugia malayi Cytochrome P450 family protein 0.0682651 0.114485 0.439904
Trichomonas vaginalis CAMK family protein kinase 0.150688 0.259749 1
Echinococcus granulosus roundabout 2 0.00444398 0.0020062 0.00218987
Echinococcus multilocularis hemicentin 1 0.00422049 0.00161232 0.0021887
Schistosoma mansoni neuroglian 0.00444398 0.0020062 0.0020062
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0212355 0.0315998 0.5
Echinococcus granulosus peroxidasin 0.00422498 0.00162023 0.00166563
Loa Loa (eye worm) hypothetical protein 0.00422498 0.00162023 0.00472841
Brugia malayi serine/threonine kinase 12 0.0484393 0.0795442 0.305181
Brugia malayi Immunoglobulin I-set domain containing protein 0.00444398 0.0020062 0.00621663
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0484393 0.0795442 0.5
Echinococcus multilocularis hemicentin 1 0.00422049 0.00161232 0.0021887
Brugia malayi Immunoglobulin I-set domain containing protein 0.0197978 0.0290659 0.110551
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0484393 0.0795442 0.10798
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.00422049 0.00161232 0.0021887
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.421286 0.736655 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.00444398 0.0020062 0.0020062
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0212355 0.0315998 0.5
Loa Loa (eye worm) AUR protein kinase 0.0484393 0.0795442 0.305181
Loa Loa (eye worm) cytochrome P450 family protein 0.0682651 0.114485 0.439904
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0212355 0.0315998 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00444398 0.0020062 0.00621663

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.96 uM Antiamnesic activity against Entamoeba histolytica HM-1:IMSS trophozoites after 48 hrs by Hill culture method ChEMBL. 19208443
IC50 (functional) = 7.98 uM Antiparasitic activity against Trichomonas vaginalis GT3 trophozoites after 48 hrs by Hill culture method ChEMBL. 19208443
Ratio IC50 (functional) = 2 Ratio of Benznidazole IC50 to compound IC50 for Trichomonas vaginalis GT3 trophozoites ChEMBL. 19208443
Ratio IC50 (functional) = 2 Ratio of 2-methyl-4(5)-nitroimidazole IC50 to compound IC50 for Entamoeba histolytica HM-1:IMSS trophozoites ChEMBL. 19208443
Ratio IC50 (functional) = 5 Ratio of 2-methyl-4(5)-nitroimidazole IC50 to compound IC50 for Trichomonas vaginalis GT3 trophozoites ChEMBL. 19208443

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trichomonas vaginalis ChEMBL23 19208443
Entamoeba histolytica ChEMBL23 19208443

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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