Detailed information for compound 1424089

Basic information

Technical information
  • TDR Targets ID: 1424089
  • Name: methyl 3-[(4-oxo-3-propan-2-ylphthalazine-1-c arbonyl)amino]benzoate
  • MW: 365.383 | Formula: C20H19N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)NC(=O)c1nn(C(C)C)c(=O)c2c1cccc2
  • InChi: 1S/C20H19N3O4/c1-12(2)23-19(25)16-10-5-4-9-15(16)17(22-23)18(24)21-14-8-6-7-13(11-14)20(26)27-3/h4-12H,1-3H3,(H,21,24)
  • InChiKey: CUVBXMJSLRYYIR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-[(3-isopropyl-4-oxo-phthalazine-1-carbonyl)amino]benzoate
  • 3-[[(3-isopropyl-4-oxo-1-phthalazinyl)-oxomethyl]amino]benzoic acid methyl ester
  • 3-[(3-isopropyl-4-keto-phthalazine-1-carbonyl)amino]benzoic acid methyl ester
  • methyl 3-[(4-oxo-3-propan-2-yl-phthalazin-1-yl)carbonylamino]benzoate
  • MLS000056734
  • SMR000064857
  • ZINC03559114
  • T5424421

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative 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
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Cryptosporidium hominis histone acetyltransferase 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
Entamoeba histolytica acetyltransferase, GNAT family 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
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Neospora caninum hypothetical protein 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
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Plasmodium yoelii histone acetyltransferase GCN5-related 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
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) 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
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.008 0.0182 0.0546
Mycobacterium ulcerans glutaminase 0.029 0.1328 1
Brugia malayi isocitrate dehydrogenase 0.008 0.0182 0.0129
Schistosoma mansoni smad1 5 8 and 0.0128 0.0441 0.0588
Brugia malayi Smad1 0.0128 0.0441 0.0389
Schistosoma mansoni smad1 5 8 and 0.0128 0.0441 0.0588
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.1739 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0582 0.293 1
Echinococcus multilocularis Smad4 0.0128 0.0441 0.1344
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0582 0.293 0.2891
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0514 0.2556 0.2515
Schistosoma mansoni hypothetical protein 0.1258 0.6629 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.008 0.0182 0.0129
Echinococcus granulosus mothers against decapentaplegic 5 0.0128 0.0441 0.1435
Trichomonas vaginalis glutaminase, putative 0.029 0.1328 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1739 1
Echinococcus granulosus tar DNA binding protein 0.0514 0.2556 0.8714
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.184 0.9818 0.9817
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0 0.5
Echinococcus granulosus mothers against decapentaplegic 6 0.0057 0.0054 0.0105
Brugia malayi Calcitonin receptor-like protein seb-1 0.184 0.9818 0.9817
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.008 0.0182 1
Brugia malayi glutaminase DH11.1 0.029 0.1328 0.1281
Brugia malayi N-terminal motif family protein 0.0367 0.175 0.1705
Loa Loa (eye worm) hypothetical protein 0.184 0.9818 0.9817
Echinococcus granulosus Smad4 0.0128 0.0441 0.1435
Loa Loa (eye worm) nuclear factor I 0.0071 0.0128 0.0075
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.0687 0.3871
Schistosoma mansoni hypothetical protein 0.0582 0.293 0.4373
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.008 0.0182 0.0446
Echinococcus multilocularis GPCR, family 2 0.0582 0.293 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0582 0.293 1
Echinococcus granulosus mothers against decapentaplegic 2 0.0057 0.0054 0.0105
Loa Loa (eye worm) glutaminase 2 0.029 0.1328 0.1281
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0673 0.2236
Toxoplasma gondii hypothetical protein 0.0059 0.0064 0.2538
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1739 1
Loa Loa (eye worm) TAR-binding protein 0.0514 0.2556 0.2515
Brugia malayi Latrophilin receptor protein 2 0.0582 0.293 0.2891
Brugia malayi Isocitrate dehydrogenase 0.008 0.0182 0.0129
Trypanosoma brucei isocitrate dehydrogenase, putative 0.008 0.0182 0.093
Brugia malayi MH2 domain containing protein 0.0128 0.0441 0.0389
Echinococcus granulosus TGF beta signal transducer SmadC 0.0128 0.0441 0.1435
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0367 0.175 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.184 0.9818 0.9817
Loa Loa (eye worm) hypothetical protein 0.0582 0.293 0.2891
Loa Loa (eye worm) RNA binding protein 0.0514 0.2556 0.2515
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0128 0.0441 0.0588
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.07 0.2247
Schistosoma mansoni smad 0.0128 0.0441 0.0588
Schistosoma mansoni glutaminase 0.029 0.1328 0.1937
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.008 0.0182 0.093
Schistosoma mansoni tar DNA-binding protein 0.0514 0.2556 0.3805
Loa Loa (eye worm) acetyltransferase 0.0175 0.07 0.065
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.0441 0.0389
Brugia malayi MH1 domain containing protein 0.0128 0.0441 0.0389
Loa Loa (eye worm) glutaminase 0.029 0.1328 0.1281
Schistosoma mansoni hypothetical protein 0.0582 0.293 0.4373
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.07 0.0983
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0582 0.293 1
Schistosoma mansoni tar DNA-binding protein 0.0514 0.2556 0.3805
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.008 0.0182 0.0446
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.008 0.0182 0.093
Loa Loa (eye worm) hypothetical protein 0.0367 0.175 0.1705
Brugia malayi MH1 domain containing protein 0.0128 0.0441 0.0389
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0084 0.0358
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.008 0.0182 1
Schistosoma mansoni tar DNA-binding protein 0.0514 0.2556 0.3805
Loa Loa (eye worm) transcription factor SMAD2 0.1873 1 1
Schistosoma mansoni hypothetical protein 0.0582 0.293 0.4373
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.008 0.0182 0.093
Schistosoma mansoni tar DNA-binding protein 0.0514 0.2556 0.3805
Brugia malayi MH1 domain containing protein 0.0071 0.0128 0.0075
Schistosoma mansoni hypothetical protein 0.0582 0.293 0.4373
Brugia malayi MH1 domain containing protein 0.0071 0.0128 0.0075
Loa Loa (eye worm) hypothetical protein 0.0071 0.0128 0.0075
Echinococcus multilocularis tar DNA binding protein 0.0514 0.2556 0.87
Brugia malayi RNA binding protein 0.0514 0.2556 0.2515
Loa Loa (eye worm) MH2 domain-containing protein 0.1873 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0582 0.293 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0128 0.0441 0.0389
Loa Loa (eye worm) hypothetical protein 0.1258 0.6629 0.6611
Brugia malayi TAR-binding protein 0.0514 0.2556 0.2515
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.07 0.065
Echinococcus granulosus GPCR family 2 0.0582 0.293 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.1258 0.6629 0.6611
Brugia malayi MH2 domain containing protein 0.0128 0.0441 0.0389
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.0794 1
Echinococcus multilocularis smad 0.0128 0.0441 0.1344
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.008 0.0182 0.0195
Schistosoma mansoni tar DNA-binding protein 0.0514 0.2556 0.3805
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0687 0.3871
Schistosoma mansoni Smad4 0.0128 0.0441 0.0588
Schistosoma mansoni smad1 5 8 and 0.0128 0.0441 0.0588
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.1739 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0128 0.0441 0.1344
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0687 0.3242
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.008 0.0182 0.0446
Loa Loa (eye worm) Smad1 0.0128 0.0441 0.0389
Brugia malayi RNA recognition motif domain containing protein 0.0514 0.2556 0.2515
Toxoplasma gondii isocitrate dehydrogenase 0.008 0.0182 1
Echinococcus granulosus smad 0.0128 0.0441 0.1435
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.008 0.0182 0.0446
Loa Loa (eye worm) latrophilin receptor protein 2 0.0582 0.293 0.2891
Toxoplasma gondii isocitrate dehydrogenase 0.008 0.0182 1
Echinococcus multilocularis isocitrate dehydrogenase 0.008 0.0182 0.0446
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0128 0.0441 0.1344

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (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

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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