Detailed information for compound 1324237

Basic information

Technical information
  • TDR Targets ID: 1324237
  • Name: 3-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
  • MW: 277.317 | Formula: C18H15NO2
  • H donors: 1 H acceptors: 2 LogP: 3.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cccc(c1)n1c(C)ccc1c1ccccc1
  • InChi: 1S/C18H15NO2/c1-13-10-11-17(14-6-3-2-4-7-14)19(13)16-9-5-8-15(12-16)18(20)21/h2-12H,1H3,(H,20,21)
  • InChiKey: IDROEJGETCAVOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-methyl-5-phenyl-pyrrol-1-yl)benzoic acid
  • 3-(2-methyl-5-phenyl-1-pyrrolyl)benzoic acid
  • 26180-29-0
  • BIM-0037878.P001
  • STOCK2S-41414
  • Benzoic acid, m-(2-methyl-5-phenylpyrrol-1-yl)-
  • 3-(2-Methyl-5-phenyl-pyrrol-1-yl)-benzoic acid
  • m-(2-Methyl-5-phenylpyrrol-1-yl)benzoic acid
  • AM-879/13272033
  • MLS000776762
  • SMR000413161
  • Oprea1_804230
  • CBMicro_038008

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1422 0.1422
Trichomonas vaginalis adenosine deaminase, putative 0.0175 1 0.5
Leishmania major hypothetical protein, conserved 0.0057 0.1187 0.0879
Plasmodium vivax adenosine deaminase, putative 0.0175 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.5573 0.5418
Brugia malayi Thioredoxin reductase 0.0046 0.0338 0.0338
Schistosoma mansoni AMP deaminase 0.0057 0.1187 0.1187
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0057 0.1187 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0338 0.0338
Trypanosoma cruzi AMP deaminase, putative 0.0057 0.1187 1
Brugia malayi glutathione reductase 0.0046 0.0338 0.0338
Trypanosoma brucei AMP deaminase, putative 0.0057 0.1187 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.4705 0.452
Entamoeba histolytica adenosine deaminase, putative 0.0175 1 1
Plasmodium falciparum AMP deaminase, putative 0.0057 0.1187 0.0879
Loa Loa (eye worm) hypothetical protein 0.0118 0.5742 0.5742
Loa Loa (eye worm) AMP deaminase 0.0057 0.1187 0.1187
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.4705 0.452
Toxoplasma gondii AMP deaminase 0.0057 0.1187 0.0879
Loa Loa (eye worm) hypothetical protein 0.006 0.1422 0.1422
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0175 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0057 0.1187 1
Echinococcus granulosus adenosine deaminase 0.0175 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1422 0.1422
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0057 0.1187 0.0879
Echinococcus multilocularis AMP deaminase 2 0.0057 0.1187 0.0835
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0057 0.1187 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0057 0.1187 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0175 1 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0057 0.1187 0.0879
Brugia malayi adenosine monophosphate deaminase 0.0057 0.1187 0.1187
Loa Loa (eye worm) hypothetical protein 0.0175 1 1
Echinococcus multilocularis adenosine deaminase 0.0175 1 1
Schistosoma mansoni adenosine deaminase-related 0.0175 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.4705 0.452
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.5742 0.5742
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.5573 0.5418
Trypanosoma cruzi AMP deaminase, putative 0.0057 0.1187 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.5742 0.5742
Mycobacterium tuberculosis Probable reductase 0.0104 0.4705 0.452
Plasmodium falciparum adenosine deaminase 0.0175 1 1
Leishmania major adenine aminohydrolase 0.0175 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0338 0.0338
Leishmania major AMP deaminase, putative 0.0057 0.1187 0.0879
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0057 0.1187 0.0879
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.4705 0.452
Trypanosoma cruzi AMP deaminase, putative 0.0057 0.1187 1
Trypanosoma brucei AMP deaminase, putative 0.0057 0.1187 1
Trypanosoma cruzi AMP deaminase, putative 0.0057 0.1187 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.5573 0.5418
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.5573 0.1639
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.4705 0.452
Treponema pallidum adenosine deaminase 0.0175 1 0.5
Echinococcus granulosus AMP deaminase 2 0.0057 0.1187 0.0835
Trichomonas vaginalis adenosine deaminase, putative 0.0175 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1422 0.1422
Entamoeba histolytica adenosine deaminase, putative 0.0175 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0175 1 1
Onchocerca volvulus Adenosine deaminase homolog 0.0175 1 1
Plasmodium vivax adenosine/AMP deaminase, putative 0.0057 0.1187 0.0879
Trypanosoma cruzi AMP deaminase 2, putative 0.0057 0.1187 1
Trypanosoma brucei AMP deaminase, putative 0.0057 0.1187 1
Mycobacterium ulcerans adenosine deaminase 0.0175 1 0.5
Schistosoma mansoni adenosine deaminase 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1187 0.1187
Loa Loa (eye worm) hypothetical protein 0.0118 0.5742 0.5742

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 108.935 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
EC50 (binding) > 300 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
Potency (functional) 8.2753 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) 9.285 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 50.1187 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
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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