Detailed information for compound 70359

Basic information

Technical information
  • TDR Targets ID: 70359
  • Name: 1-[(2-methylphenyl)methyl]pyrrole-2,5-dione
  • MW: 201.221 | Formula: C12H11NO2
  • H donors: 0 H acceptors: 2 LogP: 1.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C=CC(=O)N1Cc1ccccc1C
  • InChi: 1S/C12H11NO2/c1-9-4-2-3-5-10(9)8-13-11(14)6-7-12(13)15/h2-7H,8H2,1H3
  • InChiKey: RNLXKYIBZIQMGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(o-tolylmethyl)pyrrole-2,5-dione
  • 1-(2-methylbenzyl)-3-pyrroline-2,5-quinone
  • ZINC00020200

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
Schistosoma mansoni hypothetical protein 0.0034 0.0051 0.0947
Loa Loa (eye worm) hypothetical protein 0.0015 0.0006 0.0005
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0051 0.0742
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0051 0.0091 1
Echinococcus granulosus Protein patched homolog 1 0.0091 0.0185 0.2704
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0144 0.0143
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.0224 0.0223
Echinococcus multilocularis protein patched 0.0091 0.0185 0.0453
Loa Loa (eye worm) hypothetical protein 0.0034 0.0051 0.005
Plasmodium vivax acyl-CoA synthetase, putative 0.0038 0.0061 1
Onchocerca volvulus 0.0015 0.0006 0.0672
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0051 0.0091 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0091 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0216 0.0478 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0006 0.0005
Echinococcus multilocularis chromobox protein 1 0.0076 0.0149 0.0365
Echinococcus granulosus Niemann Pick C1 protein 0.0212 0.0471 0.6869
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0015 0.0006 0.0546
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1675 0.3911 1
Onchocerca volvulus 0.0033 0.0049 0.54
Loa Loa (eye worm) hypothetical protein 0.0112 0.0234 0.0232
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0051 0.005
Loa Loa (eye worm) heterochromatin protein 1 0.0076 0.0149 0.0148
Loa Loa (eye worm) hypothetical protein 0.0091 0.0185 0.0184
Schistosoma mansoni chromobox protein 0.0076 0.0149 0.3031
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0015 0.0006 0.0089
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.0203 0.2963
Schistosoma mansoni chromobox protein 0.0076 0.0149 0.3031
Onchocerca volvulus Protein patched homolog 0.0013 0.0001 0.0121
Plasmodium vivax acetyl-CoA synthetase, putative 0.0015 0.0006 0.0844
Echinococcus multilocularis chromobox protein 1 0.0076 0.0149 0.0365
Echinococcus multilocularis GPCR, family 2 0.0034 0.0051 0.0124
Schistosoma mansoni hypothetical protein 0.0074 0.0144 0.2915
Loa Loa (eye worm) hypothetical protein 0.0051 0.0091 0.009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.0203 0.4169
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0042 0.1981
Onchocerca volvulus 0.0013 0.0001 0.0121
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0015 0.0006 0.0546
Schistosoma mansoni hypothetical protein 0.0088 0.0178 0.363
Schistosoma mansoni hypothetical protein 0.0034 0.0051 0.0947
Trichomonas vaginalis chromobox protein, putative 0.0076 0.0149 0.799
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0185 1
Echinococcus granulosus expressed conserved protein 0.02 0.044 0.6427
Loa Loa (eye worm) hypothetical protein 0.0051 0.0091 0.009
Schistosoma mansoni hypothetical protein 0.0088 0.0178 0.363
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.0153 0.0375
Entamoeba histolytica hypothetical protein 0.0078 0.0153 0.3171
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0015 0.0006 0.0546
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.0224 0.0223
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0015 0.0006 0.0546
Loa Loa (eye worm) hypothetical protein 0.0033 0.0049 0.0048
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0091 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0078 0.4036
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0091 0.0218
Echinococcus multilocularis protein dispatched 1 0.0104 0.0216 0.0527
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0051 0.005
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0091 0.0218
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.0203 0.2963
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0071 0.3612
Onchocerca volvulus 0.0015 0.0006 0.0672
Echinococcus multilocularis expressed conserved protein 0.02 0.044 0.1077
Onchocerca volvulus 0.0013 0.0001 0.0121
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.0091 0.183
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0038 0.0061 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0051 0.0742
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0078 0.4036
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0038 0.0061 0.6421
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0015 0.0006 0.0546
Loa Loa (eye worm) hypothetical protein 0.0038 0.0061 0.006
Onchocerca volvulus 0.0013 0.0001 0.0121
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0015 0.0006 0.0546
Onchocerca volvulus 0.0015 0.0006 0.0672
Loa Loa (eye worm) hypothetical protein 0.0212 0.0471 0.047
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0056 0.6071
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0071 0.7771
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0078 0.8604
Echinococcus granulosus chromobox protein 1 0.0076 0.0149 0.2179
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0051 0.0091 1
Brugia malayi AMP-binding enzyme family protein 0.0015 0.0006 0.0005
Brugia malayi CHE-14 protein 0.0091 0.0185 0.0184
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0056 0.6071
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0051 0.0124
Schistosoma mansoni hypothetical protein 0.0078 0.0153 0.312
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0071 0.3612
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0015 0.0006 0.0546
Schistosoma mansoni patched 1 0.0091 0.0185 0.3794
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0091 0.0185 0.0184
Loa Loa (eye worm) hypothetical protein 0.0038 0.0061 0.006
Schistosoma mansoni hypothetical protein 0.0088 0.0178 0.363
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0015 0.0006 0.0005
Loa Loa (eye worm) hypothetical protein 0.0108 0.0224 0.0223
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.0203 0.4169
Entamoeba histolytica acyl-coA synthetase, putative 0.0051 0.0091 0.183
Echinococcus granulosus chromobox protein 1 0.0076 0.0149 0.2179
Echinococcus multilocularis Niemann Pick C1 protein 0.0212 0.0471 0.1151
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0091 0.009
Onchocerca volvulus 0.0013 0.0001 0.0121
Brugia malayi AMP-binding enzyme family protein 0.0015 0.0006 0.0005
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0015 0.0006 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0099 0.0203 0.0202
Onchocerca volvulus 0.0013 0.0001 0.0121
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0015 0.0006 0.0844
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1675 0.3911 1
Onchocerca volvulus Protein patched homolog 0.0013 0.0001 0.0121
Loa Loa (eye worm) hypothetical protein 0.0038 0.0061 0.006
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0015 0.0006 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0061 0.006
Toxoplasma gondii propionate-CoA ligase 0.0015 0.0006 1
Onchocerca volvulus 0.0013 0.0001 0.0121
Echinococcus granulosus sterol regulatory element binding protein 0.0091 0.0185 0.2704
Schistosoma mansoni hypothetical protein 0.0088 0.0178 0.363
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0051 0.0091 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0015 0.0006 0.0546
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0051 0.0091 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0051 0.0091 1
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0091 0.009
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0051 0.0091 1
Loa Loa (eye worm) hypothetical protein 0.4263 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0038 0.0061 0.6617
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0015 0.0006 0.0546
Brugia malayi hypothetical protein 0.0078 0.0153 0.0152
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0015 0.0006 0.0005
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.175 0.4088 1
Leishmania major malonyl-coa decarboxylase-like protein 0.1675 0.3911 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0144 0.0143
Echinococcus granulosus Niemann Pick C1 protein 0.0304 0.0685 1
Brugia malayi AMP-binding enzyme family protein 0.0015 0.0006 0.0005
Loa Loa (eye worm) hypothetical protein 0.0038 0.0061 0.006
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0212 0.0471 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0051 0.005
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0056 0.6071
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0091 0.0218
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0015 0.0006 0.0005
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0091 1
Brugia malayi AMP-binding enzyme family protein 0.0015 0.0006 0.0005
Onchocerca volvulus 0.0015 0.0006 0.0672
Loa Loa (eye worm) hypothetical protein 0.0043 0.0071 0.007
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1675 0.3911 1
Entamoeba histolytica hypothetical protein 0.0078 0.0153 0.3171
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.0153 0.312
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0.0006 0.0005
Trichomonas vaginalis chromobox protein, putative 0.0076 0.0149 0.799
Echinococcus multilocularis sterol regulatory element binding protein 0.0091 0.0185 0.0453
Onchocerca volvulus 0.0051 0.0091 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.0091 0.183
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.4263 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0091 0.009
Schistosoma mansoni hypothetical protein 0.0034 0.0051 0.0947
Entamoeba histolytica hypothetical protein 0.0078 0.0153 0.3171
Schistosoma mansoni hypothetical protein 0.0034 0.0051 0.0947
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.0203 0.0497
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0091 0.009
Mycobacterium ulcerans hypothetical protein 0.0051 0.0091 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.0153 0.224
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.0203 0.0497
Echinococcus granulosus GPCR family 2 0.0034 0.0051 0.0742
Loa Loa (eye worm) oxidoreductase 0.0015 0.0006 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0042 0.1981
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.0203 0.4169
Brugia malayi chromobox protein homolog 3 0.0043 0.0071 0.007
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0051 0.0124
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0051 0.0091 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0015 0.0006 0.0546
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0015 0.0006 0.0015
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0056 0.6071
Brugia malayi Niemann-Pick C1 protein precursor 0.0212 0.0471 0.047
Entamoeba histolytica hypothetical protein 0.0078 0.0153 0.3171
Brugia malayi Heterochromatin protein 1 0.0076 0.0149 0.0148
Onchocerca volvulus 0.0013 0.0001 0.0121
Plasmodium falciparum acyl-CoA synthetase 0.0038 0.0061 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.0224 0.0223
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0099 0.0203 0.0202
Echinococcus multilocularis Niemann Pick C1 protein 0.0304 0.0685 0.1676
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0015 0.0006 0.0546

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 uM Inhibitory activity against Prostaglandin G/H synthase ChEMBL. 8648609
IC50 (binding) = 50 uM Inhibitory activity against Prostaglandin G/H synthase ChEMBL. 8648609

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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