Detailed information for compound 1845512

Basic information

Technical information
  • TDR Targets ID: 1845512
  • Name: (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl] -2,4-dioxohex-5-enoic acid
  • MW: 311.332 | Formula: C18H17NO4
  • H donors: 1 H acceptors: 4 LogP: 2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC(=O)C(=O)O)/C=C/c1cccn1Cc1ccccc1C
  • InChi: 1S/C18H17NO4/c1-13-5-2-3-6-14(13)12-19-10-4-7-15(19)8-9-16(20)11-17(21)18(22)23/h2-10H,11-12H2,1H3,(H,22,23)/b9-8+
  • InChiKey: NSURDDQIZZAVJN-CMDGGOBGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-6-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
  • (E)-6-[1-[(2-methylphenyl)methyl]-2-pyrrolyl]-2,4-dioxohex-5-enoic acid
  • (E)-2,4-diketo-6-[1-(2-methylbenzyl)pyrrol-2-yl]hex-5-enoic acid
  • AIDS-284370
  • AIDS284370
  • RDS 1688
  • 5-Hexenoic acid, 6-[1-[(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxo-, (5E)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Chlamydia trachomatis biotin carboxylase 0.1667 0.2114 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.465 0.9578 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1835 0.2536 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1835 0.2536 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.1835 0.2536 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1835 0.2536 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.4819 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4819 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3487 0.6669 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1835 0.2536 0.1741
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0822 0 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.4819 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1835 0.2536 0.1741
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1835 0.2536 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0822 0 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1835 0.2536 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.2983 0.5408 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1835 0.2536 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.465 0.9578 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1835 0.2536 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4819 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3487 0.6669 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4819 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.4819 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 50 uM Cytotoxicity against human HeLa cells expressing CD4 after 24 hrs by beta-galactosidase reporter gene assay ChEMBL. 24124919
IC50 (binding) = 0.17 uM Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay ChEMBL. 24124919
IC50 (binding) = 26 uM Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate ChEMBL. 24124919

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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