Detailed information for compound 1408151

Basic information

Technical information
  • TDR Targets ID: 1408151
  • Name: 3-hydroxy-5-(3-propoxyphenyl)-1-(pyridin-3-yl methyl)-4-(thiophene-2-carbonyl)-5H-pyrrol-2- one
  • MW: 434.507 | Formula: C24H22N2O4S
  • H donors: 1 H acceptors: 4 LogP: 4.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1cccc(c1)C1C(=C(C(=O)N1Cc1cccnc1)O)C(=O)c1cccs1
  • InChi: 1S/C24H22N2O4S/c1-2-11-30-18-8-3-7-17(13-18)21-20(22(27)19-9-5-12-31-19)23(28)24(29)26(21)15-16-6-4-10-25-14-16/h3-10,12-14,21,28H,2,11,15H2,1H3
  • InChiKey: HYPOQTDCIIPKLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-hydroxy-5-(3-propoxyphenyl)-1-(3-pyridylmethyl)-4-(thiophene-2-carbonyl)-5H-pyrrol-2-one
  • 3-hydroxy-4-[oxo-(2-thienyl)methyl]-5-(3-propoxyphenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
  • 3-hydroxy-5-(3-propoxyphenyl)-1-(3-pyridylmethyl)-4-(thiophene-2-carbonyl)-3-pyrrolin-2-one
  • 3-hydroxy-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylcarbonyl-5H-pyrrol-2-one
  • 3-Hydroxy-5-(3-propoxy-phenyl)-1-pyridin-3-ylmethyl-4-(thiophene-2-carbonyl)-1,5-dihydro-pyrrol-2-one
  • MLS000769661
  • SMR000434375
  • STOCK3S-93737

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens tumor susceptibility 101 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K01931 tumor suppressor protein 101 [EC:6.3.2.19], putative Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.8272 0.7747
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.252 0.0246
Trichomonas vaginalis hypothetical protein 0.0041 0.1802 0.3297
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.5466 0.4911
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.252 0.0246
Trypanosoma cruzi Vps23 core domain containing protein, putative 0.0027 0.1099 0.1281
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.5466 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.5466 1
Trypanosoma brucei Vps23 core domain containing protein, putative 0.0027 0.1099 0.1281
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.2331 0.5
Loa Loa (eye worm) acetyltransferase 0.0175 0.8518 1
Schistosoma mansoni kinase 0.0058 0.2657 0.0183
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.5466 0.3938
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.2117 0.5
Echinococcus granulosus tumor susceptibility gene 101 protein 0.0084 0.3959 0.2122
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.2331 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.5466 0.3938
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2582 0.4723
Trypanosoma brucei polo-like protein kinase 0.0114 0.5466 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.8518 0.8019
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.2331 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.5466 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.8518 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.8518 0.8019
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.5466 0.4087
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5466 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5466 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5466 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.2331 0.4266
Schistosoma mansoni tsg101-related 0.007 0.3256 0.0984
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5466 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.5466 0.4911
Loa Loa (eye worm) hypothetical protein 0.0084 0.3959 0.2399
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5466 1
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0057 0.2614 0.4306
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.0084 0.3959 0.1924
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5466 1
Giardia lamblia Kinase, PLK 0.0114 0.5466 1
Schistosoma mansoni tsg101-related 0.0057 0.2614 0.0126
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2582 0.4723
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0458 0.0837
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.2331 0.4266
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.5466 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0458 0.0837
Schistosoma mansoni tsg101-related 0.007 0.3256 0.0984
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.2117 0.3313
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5466 1
Brugia malayi hypothetical protein 0.0084 0.3959 0.2399
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.5466 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0522 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) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 1.6834 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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) 14.7157 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.