Detailed information for compound 1354678

Basic information

Technical information
  • TDR Targets ID: 1354678
  • Name: 3-hydroxy-N-(3-imidazol-1-ylpropyl)-2-(4-meth ylphenyl)-4-oxo-1H-quinoline-7-carboxamide
  • MW: 402.446 | Formula: C23H22N4O3
  • H donors: 3 H acceptors: 5 LogP: 2.86 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)c1nc2cc(ccc2c(c1O)O)C(=O)NCCCn1cncc1
  • InChi: 1S/C23H22N4O3/c1-15-3-5-16(6-4-15)20-22(29)21(28)18-8-7-17(13-19(18)26-20)23(30)25-9-2-11-27-12-10-24-14-27/h3-8,10,12-14,29H,2,9,11H2,1H3,(H,25,30)(H,26,28)
  • InChiKey: DEVZAGUTUJWMCD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-hydroxy-N-[3-(1-imidazolyl)propyl]-2-(4-methylphenyl)-4-oxo-1H-quinoline-7-carboxamide
  • 3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-keto-2-(4-methylphenyl)-1H-quinoline-7-carboxamide
  • 2-(4-methyl-phenyl)-3-hydroxy-4(1H)-quinolinone-7-carboxylic acid N-(1-imidazolylpropyl)-amide
  • MLS000889006
  • SMR000453631

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens core-binding factor, beta subunit No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens RAD52 homolog (S. cerevisiae) Starlite/ChEMBL No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor Get druggable targets OG5_130806 All targets in OG5_130806
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica DNA repair and recombination protein RAD52, putative Get druggable targets OG5_130806 All targets in OG5_130806
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor Get druggable targets OG5_130806 All targets in OG5_130806
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Giardia lamblia DNA repair protein RAD52 Get druggable targets OG5_130806 All targets in OG5_130806
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
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
Brugia malayi Phosphoglycerate kinase 0.0067 0.0575 0.0575
Echinococcus granulosus cysteine protease atg4b 0.0063 0.0499 0.1713
Mycobacterium ulcerans phosphoglycerate kinase 0.0183 0.2911 0.7683
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0042 0.0057 0.0195
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0067 0.0575 0.1885
Loa Loa (eye worm) hypothetical protein 0.047 0.8699 0.8692
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3772 1
Echinococcus multilocularis cysteine protease atg4b 0.0063 0.0499 0.1713
Entamoeba histolytica deoxycytidyl transferase, putative 0.0042 0.0057 0.0074
Echinococcus granulosus geminin 0.0182 0.2895 0.9945
Chlamydia trachomatis phosphoglycerate kinase 0.0183 0.2911 0.5
Schistosoma mansoni DNA polymerase eta 0.0069 0.0609 0.2093
Echinococcus granulosus phosphoglycerate kinase 1 0.0183 0.2911 1
Plasmodium vivax phosphoglycerate kinase, putative 0.0183 0.2911 0.5
Leishmania major phosphoglycerate kinase B, cytosolic 0.0183 0.2911 1
Trypanosoma brucei DNA polymerase eta, putative 0.0069 0.0609 0.1936
Brugia malayi ImpB/MucB/SamB family protein 0.0069 0.0609 0.0609
Loa Loa (eye worm) hypothetical protein 0.0183 0.2911 0.2871
Loa Loa (eye worm) hypothetical protein 0.0535 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.0623 0.1524
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0183 0.2911 1
Echinococcus granulosus Peptidase C54 0.0063 0.0499 0.1713
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3772 1
Echinococcus multilocularis dna polymerase eta 0.0069 0.0609 0.2093
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0623 0.2053
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.3772 0.4911
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.3772 1
Echinococcus multilocularis Peptidase C54 0.0063 0.0499 0.1713
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0057 0.0086
Brugia malayi Peptidase family C54 containing protein 0.0063 0.0499 0.0499
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0119 0.1627 0.2118
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0063 0.0499 0.119
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.2369 0.81
Trypanosoma brucei AUT2/APG4/ATG4 cysteine peptidase, putative 0.0063 0.0499 0.1548
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0183 0.2911 0.7683
Plasmodium falciparum phosphoglycerate kinase 0.0183 0.2911 0.5
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative 0.0063 0.0499 0.1621
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.0623 0.1984
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0063 0.0499 0.119
Trypanosoma cruzi DNA polymerase eta, putative 0.0069 0.0609 0.2005
Entamoeba histolytica hypothetical protein 0.0119 0.1627 0.2118
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0183 0.2911 1
Trypanosoma brucei phosphoglycerate kinase 0.0067 0.0575 0.1814
Entamoeba histolytica phosphoglycerate kinase, putative 0.0183 0.2911 0.379
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3772 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0183 0.2911 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0609 0.0556
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0063 0.0499 0.1621
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0063 0.0499 0.119
Echinococcus multilocularis phosphoglycerate kinase 1 0.0183 0.2911 1
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0063 0.0499 0.1713
Leishmania major hypothetical protein, conserved 0.007 0.0623 0.2053
Brugia malayi ImpB/MucB/SamB family protein 0.0042 0.0057 0.0057
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3772 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0183 0.2911 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0183 0.2911 0.7683
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.3772 0.4911
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3772 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.1809 0.1762
Loa Loa (eye worm) runx1 0.0067 0.0572 0.0518
Echinococcus multilocularis Protein lozenge 0.0067 0.0572 0.1965
Onchocerca volvulus 0.0535 1 1
Echinococcus granulosus dna polymerase eta 0.0069 0.0609 0.2093
Trypanosoma brucei phosphoglycerate kinase, putative 0.0067 0.0575 0.1814
Schistosoma mansoni hypothetical protein 0.0182 0.2895 0.9945
Schistosoma mansoni terminal deoxycytidyl transferase 0.0042 0.0057 0.0195
Onchocerca volvulus Phospholipase A2 homolog 0.047 0.8699 0.852
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.0575 0.1885
Leishmania major phosphoglycerate kinase C, glycosomal 0.0183 0.2911 1
Entamoeba histolytica peptidase, C54 family 0.0063 0.0499 0.0649
Schistosoma mansoni lozenge 0.0067 0.0572 0.1965
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.042 0.7681 1
Loa Loa (eye worm) hypothetical protein 0.0535 1 1
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0067 0.0575 0.1885
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0183 0.2911 0.5
Schistosoma mansoni hypothetical protein 0.0182 0.2895 0.9945
Echinococcus multilocularis geminin 0.0182 0.2895 0.9945
Schistosoma mansoni phosphoglycerate kinase 0.0183 0.2911 1
Giardia lamblia DNA repair protein RAD52 0.042 0.7681 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.0575 0.1885
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0301 0.0301
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0067 0.0575 0.1885
Brugia malayi Phosphoglycerate kinase 0.0183 0.2911 0.2911
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0057 0.0086
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0063 0.0499 0.119
Giardia lamblia Phosphoglycerate kinase 0.0183 0.2911 0.3744
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0057 0.0086
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.1809 0.1762
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0057 0.0086
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0042 0.0057 0.0086
Onchocerca volvulus 0.0226 0.3772 0.2911
Loa Loa (eye worm) hypothetical protein 0.0063 0.0499 0.0445
Brugia malayi Phospholipase A2 family protein 0.0099 0.1215 0.1215
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0042 0.0057 0.0195
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.3772 0.3737
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0063 0.0499 0.1713
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.3772 0.3772
Echinococcus granulosus dna polymerase kappa 0.0042 0.0057 0.0195
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0623 0.2053
Loa Loa (eye worm) hypothetical protein 0.0099 0.1215 0.1165
Brugia malayi MH2 domain containing protein 0.0128 0.1809 0.1809
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0301 0.0245
Schistosoma mansoni phosphoglycerate kinase 0.0183 0.2911 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3772 1
Leishmania major DNA polymerase kappa, putative 0.0042 0.0057 0.0086
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0183 0.2911 1
Echinococcus multilocularis dna polymerase kappa 0.0042 0.0057 0.0195
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0063 0.0499 0.119
Trypanosoma brucei phosphoglycerate kinase 0.0183 0.2911 1
Leishmania major DNA polymerase eta, putative 0.0069 0.0609 0.2005
Schistosoma mansoni autophagin-1 (C54 family) 0.0063 0.0499 0.1713
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0301 0.0301
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0183 0.2911 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.3772 0.4873
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0042 0.0057 0.0195
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.0623 0.1524
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.0575 0.1885
Loa Loa (eye worm) hypothetical protein 0.0054 0.0301 0.0245
Trypanosoma brucei phosphoglycerate kinase 0.0183 0.2911 1
Treponema pallidum phosphoglycerate kinase 0.0183 0.2911 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 7.05 uM PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 16 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 94.106 uM PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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 (binding) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 31.6228 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) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 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

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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