Detailed information for compound 1487628

Basic information

Technical information
  • TDR Targets ID: 1487628
  • Name: 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-e nylpyridine-3-carbonitrile
  • MW: 359.174 | Formula: C16H11BrN2O3
  • H donors: 1 H acceptors: 4 LogP: 2.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1cc(cc(c1=O)C#N)C(=O)c1cc(Br)ccc1O
  • InChi: 1S/C16H11BrN2O3/c1-2-5-19-9-11(6-10(8-18)16(19)22)15(21)13-7-12(17)3-4-14(13)20/h2-4,6-7,9,20H,1,5H2
  • InChiKey: GMJWVXZUYMEUTG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-allyl-5-(5-bromo-2-hydroxy-benzoyl)-2-oxo-pyridine-3-carbonitrile
  • 1-allyl-5-[(5-bromo-2-hydroxyphenyl)-oxomethyl]-2-oxo-3-pyridinecarbonitrile
  • 1-allyl-5-(5-bromo-2-hydroxy-benzoyl)-2-keto-nicotinonitrile
  • 5-(5-bromo-2-hydroxy-phenyl)carbonyl-2-oxo-1-prop-2-enyl-pyridine-3-carbonitrile
  • T0516-6226
  • ZINC05859795
  • MLS000775611
  • SMR000370491

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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 acetylcholinesterase 0.0218 0.1606 0.1568
Trichomonas vaginalis spcc417.12 protein, putative 0.0218 0.1606 1
Schistosoma mansoni DNA polymerase eta 0.0043 0.0238 0.0194
Echinococcus granulosus acetylcholinesterase 0.129 1 1
Trypanosoma brucei unspecified product 0.0019 0.0045 0.1904
Loa Loa (eye worm) hypothetical protein 0.0218 0.1606 0.1568
Brugia malayi Carboxylesterase family protein 0.0218 0.1606 0.1568
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0246 0.0201
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0246 0.0201
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0062 0.1086
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0062 0.2587
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0218 0.1606 0.1568
Schistosoma mansoni neuroligin 3 (S09 family) 0.0218 0.1606 0.1568
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0045 0.1904
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0359 0.2011
Echinococcus granulosus dna polymerase eta 0.0043 0.0238 0.0194
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0288 0.0243
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.0967 0.0925
Echinococcus granulosus acetylcholinesterase 0.129 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0047 0.0269 0.0224
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0218 0.1606 1
Loa Loa (eye worm) hypothetical protein 0.129 1 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0195 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0062 0.0104
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0103 0.0968
Echinococcus multilocularis acetylcholinesterase 0.129 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0195 0.3105
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0246 0.0201
Echinococcus granulosus neuroligin 0.0218 0.1606 0.1568
Leishmania major DNA polymerase eta, putative 0.0043 0.0238 0.615
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0062 0.0104
Loa Loa (eye worm) acetyltransferase 0.014 0.0997 0.0956
Schistosoma mansoni ap endonuclease 0.0021 0.0062 0.0016
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0359 0.0315
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0492 0.286
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0062 0.0016
Echinococcus multilocularis microtubule associated protein 2 0.0668 0.5128 0.5106
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.129 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0218 0.1606 0.1568
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0288 0.1552
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0222 0.3731
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0195 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.1606 0.1568
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0359 0.2011
Brugia malayi Carboxylesterase family protein 0.0218 0.1606 0.1568
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.757 0.7558
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0222 0.3731
Loa Loa (eye worm) acetylcholinesterase 1 0.129 1 1
Onchocerca volvulus 0.0218 0.1606 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0246 0.0201
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0045 0.1904
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.0997 0.0956
Echinococcus multilocularis neuroligin 0.0218 0.1606 0.1568
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0359 0.0315
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0062 0.0016
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0222 0.1133
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0359 0.0315
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0492 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0238 0.0194
Echinococcus granulosus BC026374 protein S09 family 0.0218 0.1606 0.1568
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.0997 0.0956
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.0492 0.0448
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0062 0.0016
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Brugia malayi Probable ClpP-like protease 0.0076 0.0492 0.0448
Echinococcus granulosus para nitrobenzyl esterase 0.0218 0.1606 0.1568
Loa Loa (eye worm) carboxylesterase 0.129 1 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.1606 0.1568
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.0492 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0103 0.0968
Onchocerca volvulus 0.0218 0.1606 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0222 0.0178
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0492 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0246 0.0201
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0222 0.3731
Echinococcus granulosus microtubule associated protein 2 0.0668 0.5128 0.5106
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Mycobacterium tuberculosis Carboxylesterase LipT 0.0218 0.1606 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0062 0.0104
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0359 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0359 0.2011
Echinococcus multilocularis BC026374 protein (S09 family) 0.0218 0.1606 0.1568
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0246 0.0201
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0218 0.1606 0.1568
Trypanosoma cruzi DNA polymerase eta, putative 0.0043 0.0238 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.0492 0.0448
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0218 0.1606 0.1568
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0062 0.0519
Loa Loa (eye worm) hypothetical protein 0.0218 0.1606 0.1568
Echinococcus multilocularis acetylcholinesterase 0.129 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0288 0.1552
Brugia malayi hypothetical protein 0.0218 0.1606 0.1568
Loa Loa (eye worm) carboxylesterase 0.0218 0.1606 0.1568
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0218 0.1606 0.1568
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0492 1
Trypanosoma cruzi DNA polymerase eta, putative 0.003 0.0138 0.4775
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0359 0.0315
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0062 0.0104
Echinococcus multilocularis carboxylesterase 5A 0.129 1 1
Brugia malayi Cytochrome P450 family protein 0.0047 0.0269 0.0224
Loa Loa (eye worm) hypothetical protein 0.0218 0.1606 0.1568
Mycobacterium ulcerans carboxylesterase, LipT 0.0218 0.1606 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.003 0.0138 0.1765
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0062 0.0843
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.0238 0.0194
Schistosoma mansoni ap endonuclease 0.0021 0.0062 0.0016
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0288 0.4744
Loa Loa (eye worm) carboxylesterase 0.0218 0.1606 0.1568
Trypanosoma brucei DNA polymerase eta, putative 0.0043 0.0238 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0246 0.0201
Brugia malayi Carboxylesterase family protein 0.0218 0.1606 0.1568
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.0492 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0246 0.0201
Schistosoma mansoni BC026374 protein (S09 family) 0.0218 0.1606 0.1568
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0288 0.0243
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0359 0.2011
Loa Loa (eye worm) hypothetical protein 0.0076 0.0492 0.0448
Echinococcus multilocularis dna polymerase eta 0.0043 0.0238 0.0194
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0218 0.1606 1
Toxoplasma gondii hypothetical protein 0.0026 0.0103 0.0968
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0359 0.692
Leishmania major DNA polymerase eta, putative 0.003 0.0138 0.2937
Onchocerca volvulus 0.0218 0.1606 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 0.1606 0.1568
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0062 0.1086
Schistosoma mansoni microtubule-associated protein tau 0.0668 0.5128 0.5106
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0062 0.0843
Brugia malayi Carboxylesterase family protein 0.0218 0.1606 0.1568
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0222 0.1133
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Onchocerca volvulus 0.0218 0.1606 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.0492 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0103 0.0968
Schistosoma mansoni gliotactin 0.0218 0.1606 0.1568
Onchocerca volvulus 0.0218 0.1606 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.0492 1
Brugia malayi Carboxylesterase family protein 0.129 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0045 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Echinococcus granulosus carboxylesterase 5A 0.129 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0492 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.0492 0.0448
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.0492 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 0.1606 0.1568
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0218 0.1606 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.0997 0.0956
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0492 0.286
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0246 0.0201
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0062 0.0016
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0045 0.1904
Loa Loa (eye worm) hypothetical protein 0.129 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0218 0.1606 0.1568

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 11.6891 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) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 60.1198 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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

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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