Detailed information for compound 1405879

Basic information

Technical information
  • TDR Targets ID: 1405879
  • Name: 4-acetyl-3-hydroxy-1-octyl-5-pyridin-2-yl-5H- pyrrol-2-one
  • MW: 330.421 | Formula: C19H26N2O3
  • H donors: 1 H acceptors: 4 LogP: 3.71 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCN1C(c2ccccn2)C(=C(C1=O)O)C(=O)C
  • InChi: 1S/C19H26N2O3/c1-3-4-5-6-7-10-13-21-17(15-11-8-9-12-20-15)16(14(2)22)18(23)19(21)24/h8-9,11-12,17,23H,3-7,10,13H2,1-2H3
  • InChiKey: MKKVLRMRVGNZMV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-acetyl-3-hydroxy-1-octyl-5-(2-pyridyl)-5H-pyrrol-2-one
  • 4-acetyl-3-hydroxy-1-octyl-5-(2-pyridyl)-3-pyrrolin-2-one
  • 4-ethanoyl-3-hydroxy-1-octyl-5-pyridin-2-yl-5H-pyrrol-2-one
  • 4-acetyl-3-hydroxy-1-octyl-5-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one
  • MLS000594581
  • SMR000115747
  • AQ-149/42126477

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0023 0.0647 0.0186
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0066 0.3212 0.3212
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0066 0.3212 1
Onchocerca volvulus 0.0023 0.0647 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0023 0.0647 0.0186
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0066 0.3212 0.3212
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0625 0.0625
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0023 0.0647 0.0186
Onchocerca volvulus Fatty acid synthase homolog 0.0023 0.0647 1
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0043 0.1839 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0066 0.3212 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0066 0.3212 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0023 0.0647 0.0186
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0023 0.0647 0.0087
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.0647 0.0087
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0625 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0023 0.0647 0.0087
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0066 0.3212 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0023 0.0647 0.0186
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0066 0.3212 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0043 0.1839 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0625 0.0625
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0023 0.0647 0.0087
Toxoplasma gondii type I fatty acid synthase, putative 0.0023 0.0647 0.0087
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0023 0.0647 0.0186
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.0647 0.0087
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0066 0.3212 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0043 0.1839 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0066 0.3212 1
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0066 0.3212 0.3212
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0023 0.0647 0.0186
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0023 0.0647 0.0087
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0023 0.0647 0.0647
Mycobacterium ulcerans polyketide synthase Pks13 0.0023 0.0647 0.0087
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0023 0.0647 0.0647
Mycobacterium ulcerans polyketide synthase Pks9 0.0023 0.0647 0.0087
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0023 0.0647 0.0186
Mycobacterium ulcerans polyketide synthase 0.0023 0.0647 0.0087
Loa Loa (eye worm) hypothetical protein 0.0023 0.0647 0.0647
Schistosoma mansoni ap endonuclease 0.0023 0.0625 0.1945
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0625 0.0625
Mycobacterium ulcerans fatty acid synthase Fas 0.0023 0.0647 0.0087
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0066 0.3212 1
Schistosoma mansoni ap endonuclease 0.0023 0.0625 0.1945
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0023 0.0647 0.0186
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0023 0.0647 0.0186
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0625 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0023 0.0647 0.0186
Mycobacterium ulcerans polyketide synthase MbtC 0.0023 0.0647 0.0087
Loa Loa (eye worm) hypothetical protein 0.0023 0.0647 0.0647
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0066 0.3212 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.0647 0.0186
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0625 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0023 0.0647 0.0087
Mycobacterium ulcerans polyketide synthase 0.0023 0.0647 0.0087
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0625 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.0647 0.0087
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0023 0.0647 0.0186
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0625 0.0625
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0023 0.0647 0.0087
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0066 0.3212 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0066 0.3212 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0625 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0043 0.1839 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0023 0.0647 0.0186
Toxoplasma gondii type I fatty acid synthase, putative 0.0023 0.0647 0.0087
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0023 0.0647 0.0087
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0023 0.0647 0.0186
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0066 0.3212 0.3212
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0066 0.3212 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.0647 0.0087

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 31.6228 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. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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