Detailed information for compound 1426374

Basic information

Technical information
  • TDR Targets ID: 1426374
  • Name: 4-(benzoyl)-3-cyano-5-methyl-1H-pyrrole-2-car boxylic acid
  • MW: 254.241 | Formula: C14H10N2O3
  • H donors: 2 H acceptors: 4 LogP: 2.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c([nH]c(c1C(=O)c1ccccc1)C)C(=O)O
  • InChi: 1S/C14H10N2O3/c1-8-11(10(7-15)12(16-8)14(18)19)13(17)9-5-3-2-4-6-9/h2-6,16H,1H3,(H,18,19)
  • InChiKey: IZMYKFQNRIKVLG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-cyano-5-methyl-4-(oxo-phenylmethyl)-1H-pyrrole-2-carboxylic acid
  • 3-cyano-5-methyl-4-phenylcarbonyl-1H-pyrrole-2-carboxylic acid
  • Oprea1_532598
  • 10N-811

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
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
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Schistosoma mansoni smad 0.0105 0.0104 0.0298
Toxoplasma gondii isocitrate dehydrogenase 0.0213 0.0426 0.8316
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0213 0.0426 0.0959
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.024 0.0504 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.024 0.0504 1
Loa Loa (eye worm) hypothetical protein 0.024 0.0504 0.0414
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0131 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0131 0.0296
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0131 0.0181
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0213 0.0426 0.0959
Brugia malayi latrophilin 2 splice variant baaae 0.0888 0.2427 0.2357
Schistosoma mansoni smad 0.0235 0.0489 0.1399
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.024 0.0504 1
Entamoeba histolytica hypothetical protein 0.0438 0.109 0.1046
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0213 0.0426 0.8316
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0131 0.0296
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0213 0.0426 1
Schistosoma mansoni hypothetical protein 0.0411 0.1012 0.2898
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0213 0.0426 0.0959
Echinococcus multilocularis peptidase Clp (S14 family) 0.0157 0.0259 0.0584
Loa Loa (eye worm) hypothetical protein 0.013 0.0178 0.0085
Schistosoma mansoni tar DNA-binding protein 0.1248 0.3493 1
Schistosoma mansoni hypothetical protein 0.0438 0.109 0.3122
Loa Loa (eye worm) MH2 domain-containing protein 0.3443 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0156 0.0254 0.4181
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0157 0.0259 0.4744
Echinococcus multilocularis tar DNA binding protein 0.1248 0.3493 0.7868
Echinococcus multilocularis isocitrate dehydrogenase 0.0213 0.0426 0.0959
Plasmodium falciparum ataxin-2 like protein, putative 0.0156 0.0254 0.464
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0438 0.109 0.2456
Brugia malayi MH1 domain containing protein 0.013 0.0178 0.0088
Onchocerca volvulus 0.0612 0.1608 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0104 0.001
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0213 0.0426 0.0959
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0235 0.0489 0.1399
Toxoplasma gondii isocitrate dehydrogenase 0.0213 0.0426 0.8316
Schistosoma mansoni transcription factor LCR-F1 0.0438 0.109 0.3122
Schistosoma mansoni Smad4 0.0105 0.0104 0.0298
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0094 0.0269
Brugia malayi MH1 domain containing protein 0.0235 0.0489 0.0401
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0213 0.0426 0.5505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0094 0.0269
Loa Loa (eye worm) RNA binding protein 0.1248 0.3493 0.3431
Loa Loa (eye worm) hypothetical protein 0.0888 0.2427 0.2355
Schistosoma mansoni tar DNA-binding protein 0.1248 0.3493 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0094 0.0269
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0912 0.2497 0.2581
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0131 0.5
Schistosoma mansoni smad1 5 8 and 0.0235 0.0489 0.1399
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.1567 0.4439 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.024 0.0504 0.5
Echinococcus granulosus GPCR family 2 0.0411 0.1012 0.228
Brugia malayi Latrophilin receptor protein 2 0.0411 0.1012 0.093
Brugia malayi RNA binding protein 0.1248 0.3493 0.3433
Echinococcus granulosus mothers against decapentaplegic 6 0.0105 0.0104 0.0234
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0101 0.0094 0.0003
Brugia malayi RNA recognition motif domain containing protein 0.1248 0.3493 0.3433
Schistosoma mansoni hypothetical protein 0.0411 0.1012 0.2898
Loa Loa (eye worm) MH2 domain-containing protein 0.0105 0.0104 0.001
Brugia malayi Probable ClpP-like protease 0.024 0.0504 0.0417
Loa Loa (eye worm) nuclear factor I 0.013 0.0178 0.0085
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.3206 0.9298 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.024 0.0504 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0261 0.0567 0.0478
Schistosoma mansoni smad1 5 8 and 0.0235 0.0489 0.1399
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0213 0.0426 0.1219
Brugia malayi Smad1 0.0235 0.0489 0.0401
Echinococcus granulosus tar DNA binding protein 0.1248 0.3493 0.7868
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0411 0.1012 0.228
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.0094 0.0212
Trypanosoma cruzi PAB1-binding protein , putative 0.0156 0.0254 0.4181
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0438 0.109 0.2456
Entamoeba histolytica hypothetical protein 0.0438 0.109 0.1046
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.1567 0.4439 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1248 0.3493 0.3431
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0213 0.0426 1
Loa Loa (eye worm) hypothetical protein 0.0612 0.1608 0.1529
Toxoplasma gondii LsmAD domain-containing protein 0.0156 0.0254 0.464
Trypanosoma brucei PAB1-binding protein , putative 0.0156 0.0254 0.4181
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0131 0.5
Brugia malayi MH1 domain containing protein 0.013 0.0178 0.0088
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.024 0.0504 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0156 0.0254 0.464
Brugia malayi MH2 domain containing protein 0.0235 0.0489 0.0401
Echinococcus multilocularis Smad4 0.0235 0.0489 0.1101
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.024 0.0504 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0411 0.1012 0.0927
Loa Loa (eye worm) pigment dispersing factor receptor c 0.13 0.3645 0.3585
Brugia malayi MH1 domain containing protein 0.0235 0.0489 0.0401
Brugia malayi hypothetical protein 0.0612 0.1608 0.1531
Leishmania major hypothetical protein, conserved 0.0156 0.0254 0.4181
Echinococcus multilocularis mothers against decapentaplegic 2 0.0105 0.0104 0.0234
Brugia malayi MH2 domain containing protein 0.0105 0.0104 0.0013
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0131 0.0041
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0213 0.0426 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.024 0.0504 0.1136
Loa Loa (eye worm) hypothetical protein 0.0411 0.1012 0.0927
Schistosoma mansoni Smad4 0.0235 0.0489 0.1399
Echinococcus granulosus Smad4 0.0235 0.0489 0.1101
Loa Loa (eye worm) isocitrate dehydrogenase 0.0213 0.0426 0.0335
Schistosoma mansoni peptidase Clp (S14 family) 0.024 0.0504 0.1444
Schistosoma mansoni hypothetical protein 0.0411 0.1012 0.2898
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0411 0.1012 0.228
Giardia lamblia DNA repair protein RAD52 0.3206 0.9298 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.13 0.3645 0.3587
Loa Loa (eye worm) Smad1 0.0235 0.0489 0.0398
Loa Loa (eye worm) MH1 domain-containing protein 0.0235 0.0489 0.0398
Entamoeba histolytica hypothetical protein 0.0438 0.109 0.1046
Plasmodium falciparum ataxin-2 like protein, putative 0.0156 0.0254 0.464
Brugia malayi hypothetical protein 0.0438 0.109 0.1009
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0131 0.5
Echinococcus granulosus smad 0.0235 0.0489 0.1101
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0411 0.1012 0.093
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0259 0.0562 1
Brugia malayi mothers against decapentaplegic homolog 3 0.0105 0.0104 0.0013
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0213 0.0426 1
Schistosoma mansoni smad1 5 8 and 0.0235 0.0489 0.1399
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0131 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0131 0.0376
Brugia malayi isocitrate dehydrogenase 0.0213 0.0426 0.0338
Echinococcus granulosus mothers against decapentaplegic 5 0.0235 0.0489 0.1101
Loa Loa (eye worm) hypothetical protein 0.0156 0.0254 0.0162
Brugia malayi Isocitrate dehydrogenase 0.0213 0.0426 0.0338
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.024 0.0504 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.0489 0.0398
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.0094 0.0212
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0213 0.0426 0.8316
Loa Loa (eye worm) TAR-binding protein 0.1248 0.3493 0.3431
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0213 0.0426 0.0959
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0131 0.5
Schistosoma mansoni Smad4 0.0105 0.0104 0.0298
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.024 0.0504 1
Schistosoma mansoni hypothetical protein 0.0411 0.1012 0.2898
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0131 0.0038
Echinococcus multilocularis smad 0.0235 0.0489 0.1101
Brugia malayi MH2 domain containing protein 0.0235 0.0489 0.0401
Brugia malayi TAR-binding protein 0.1248 0.3493 0.3433
Loa Loa (eye worm) hypothetical protein 0.13 0.3645 0.3585
Schistosoma mansoni tar DNA-binding protein 0.1248 0.3493 1
Brugia malayi follicle stimulating hormone receptor 0.0261 0.0567 0.048
Echinococcus granulosus mothers against decapentaplegic 2 0.0105 0.0104 0.0234
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0411 0.1012 0.228
Echinococcus multilocularis mothers against decapentaplegic 5 0.0235 0.0489 0.1101
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.0094 0.0212
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.024 0.0504 0.1136
Loa Loa (eye worm) transcription factor SMAD2 0.3443 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0131 0.5
Schistosoma mansoni tar DNA-binding protein 0.1248 0.3493 1
Echinococcus multilocularis mothers against decapentaplegic 6 0.0105 0.0104 0.0234
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0235 0.0489 0.1101
Brugia malayi hypothetical protein 0.0156 0.0254 0.0165
Schistosoma mansoni tar DNA-binding protein 0.1248 0.3493 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0213 0.0426 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.13 0.3645 0.3587
Echinococcus granulosus TGF beta signal transducer SmadC 0.0235 0.0489 0.1101
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.024 0.0504 0.5
Entamoeba histolytica hypothetical protein 0.0438 0.109 0.1046
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.024 0.0504 1
Schistosoma mansoni hypothetical protein 0.0888 0.2427 0.6948
Entamoeba histolytica hypothetical protein 0.0912 0.2497 0.2581
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.0094 0.0212
Echinococcus multilocularis GPCR, family 2 0.0411 0.1012 0.228
Echinococcus granulosus peptidase Clp S14 family 0.0157 0.0259 0.0584
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0411 0.1012 0.228
Loa Loa (eye worm) MH1 domain-containing protein 0.0105 0.0104 0.001

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8888 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 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) 5.8584 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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