Detailed information for compound 1376550

Basic information

Technical information
  • TDR Targets ID: 1376550
  • Name: 1-[(4-bromophenyl)amino]pyrrole-2,5-dione
  • MW: 267.079 | Formula: C10H7BrN2O2
  • H donors: 1 H acceptors: 2 LogP: 2.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C=CC(=O)N1Nc1ccc(cc1)Br
  • InChi: 1S/C10H7BrN2O2/c11-7-1-3-8(4-2-7)12-13-9(14)5-6-10(13)15/h1-6,12H
  • InChiKey: FEXWHOOBUZVNDT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(4-bromophenyl)amino]-3-pyrroline-2,5-quinone
  • ZINC00275500
  • 1-[(4-bromophenyl)amino]-1H-pyrrole-2,5-dione
  • MLS000595115
  • SMR000184851

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.021 0.2202 0.6924
Onchocerca volvulus 0.01 0.0873 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.021 0.2202 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.021 0.2202 0.6924
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.0873 0.0252
Brugia malayi Cytochrome P450 family protein 0.0291 0.3181 0.2529
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.021 0.2202 0.6924
Leishmania major cytochrome p450-like protein 0.0291 0.3181 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.021 0.2202 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0 0.5
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.184 0.7276
Brugia malayi Muscleblind-like protein 0.018 0.184 0.106
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.021 0.2202 0.6924
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.021 0.2202 0.6924
Loa Loa (eye worm) cytochrome P450 family protein 0.0291 0.3181 0.2717
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.021 0.2202 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.021 0.2202 1
Loa Loa (eye worm) hypothetical protein 0.018 0.184 0.1285
Leishmania major cytochrome p450-like protein 0.021 0.2202 0.6924
Echinococcus granulosus cytochrome P450 2K1 0.021 0.2202 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.021 0.2202 0.6924
Echinococcus granulosus muscleblind protein 0.018 0.184 0.7276
Loa Loa (eye worm) CYP4Cod1 0.0291 0.3181 0.2717
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.021 0.2202 0.6924
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.021 0.2202 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.021 0.2202 1
Mycobacterium leprae putative cytochrome p450 0.021 0.2202 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.021 0.2202 1
Loa Loa (eye worm) cytochrome P450 0.021 0.2202 0.1672
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.021 0.2202 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.184 0.7276
Echinococcus multilocularis 0.021 0.2202 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.021 0.2202 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.021 0.2202 1
Trypanosoma brucei cytochrome P450, putative 0.0291 0.3181 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.021 0.2202 0.6924
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.021 0.2202 0.6924
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.021 0.2202 1
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.021 0.2202 0.6924
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.021 0.2202 1
Brugia malayi Cytochrome P450 family protein 0.021 0.2202 0.1457
Trypanosoma cruzi cytochrome P450, putative 0.0291 0.3181 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0855 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0291 0.3181 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.021 0.2202 0.6924
Schistosoma mansoni cytochrome P450 0.021 0.2202 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.021 0.2202 1
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.021 0.2202 0.6924
Mycobacterium leprae Conserved hypothetical protein 0.021 0.2202 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0291 0.3181 0.2717
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.021 0.2202 0.6924
Leishmania major lanosterol 14-alpha-demethylase, putative 0.021 0.2202 0.6924
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.021 0.2202 0.6924
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.021 0.2202 0.6924
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.021 0.2202 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.021 0.2202 0.6924
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.021 0.2202 0.6924
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.021 0.2202 0.6924
Leishmania major cytochrome p450-like protein 0.021 0.2202 0.6924
Entamoeba histolytica hypothetical protein 0.0028 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.021 0.2202 1
Schistosoma mansoni hypothetical protein 0.021 0.2202 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.021 0.2202 0.6924
Brugia malayi cytochrome P450 0.021 0.2202 0.1457
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.021 0.2202 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.021 0.2202 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.021 0.2202 1
Brugia malayi Cytochrome P450 family protein 0.0291 0.3181 0.2529
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.021 0.2202 0.6924
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.021 0.2202 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.021 0.2202 0.6924
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.021 0.2202 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.021 0.2202 1
Trypanosoma cruzi cytochrome P450, putative 0.0291 0.3181 1
Loa Loa (eye worm) hypothetical protein 0.018 0.184 0.1285

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1413 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 5.6234 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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