Detailed information for compound 1582814

Basic information

Technical information
  • TDR Targets ID: 1582814
  • Name: 4-[2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxopy ridazin-1-yl]ethoxy]-4-oxobutanoic acid
  • MW: 486.304 | Formula: C23H17Cl2N3O5
  • H donors: 1 H acceptors: 5 LogP: 3.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(c2ccc(cc2)Cl)c(nn(c1=O)CCOC(=O)CCC(=O)O)c1ccc(cc1)Cl
  • InChi: 1S/C23H17Cl2N3O5/c24-16-5-1-14(2-6-16)21-18(13-26)23(32)28(11-12-33-20(31)10-9-19(29)30)27-22(21)15-3-7-17(25)8-4-15/h1-8H,9-12H2,(H,29,30)
  • InChiKey: AKJTWZYTVPZSDW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-pyridazin-1-yl]ethoxy]-4-oxo-butanoic acid
  • 4-[2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1-pyridazinyl]ethoxy]-4-oxobutanoic acid
  • 4-[2-[3,4-bis(4-chlorophenyl)-5-cyano-6-keto-pyridazin-1-yl]ethoxy]-4-keto-butyric acid
  • 82232-19-7
  • Butanedioic acid, mono[2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl]ethyl] ester
  • 4-(2-(3,4-Bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl)ethoxy)-4-oxobutanoic acid
  • AIDS-129707
  • AIDS129707
  • Butanedioic acid, {mono[2-[3,} 4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl]ethyl] ester
  • NSC362453
  • Butanedioic acid, mono(2-(3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl)ethyl) ester
  • Mono(2-(3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl)ethyl) butanedioate
  • NSC 362453
  • NCI60_003311
  • Neuro_000199

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.035 1
Mycobacterium tuberculosis Trehalose synthase TreS 0.0344 1 1
Toxoplasma gondii glycosyltransferase 0.0082 0.1944 1
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Mycobacterium tuberculosis Maltooligosyltrehalose trehalohydrolase TreZ 0.0082 0.1944 0.1943
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1266 0.1266
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.035 1
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Trichomonas vaginalis amylase, putative 0.0082 0.1944 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.035 1
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0082 0.1944 0.1943
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0001 0.0001
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.035 0.1798
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0344 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0001 0.0001
Brugia malayi hypothetical protein 0.0182 0.5026 0.5026
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.1944 0.5
Chlamydia trachomatis glycogen hydrolase 0.0082 0.1944 0.5
Mycobacterium tuberculosis Maltooligosyltrehalose synthase TreY 0.0082 0.1944 0.1943
Brugia malayi MH2 domain containing protein 0.0144 0.3848 0.3848
Trichomonas vaginalis amylase, putative 0.0082 0.1944 0.5
Trichomonas vaginalis starch branching enzyme II, putative 0.0082 0.1944 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.068 0.068
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.035 1
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Leishmania major hypothetical protein, conserved 0.003 0.035 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1266 0.1266
Schistosoma mansoni hypothetical protein 0.0205 0.5707 0.5707
Schistosoma mansoni alpha-amylase 0.0344 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.035 1
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0082 0.1944 1
Mycobacterium ulcerans trehalose synthase TreS 0.0344 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Loa Loa (eye worm) alpha amylase 0.0344 1 1
Mycobacterium tuberculosis Probable glucanase GlgE 0.0082 0.1944 0.1943
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0001 0.0001
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3848 0.3848
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.035 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.5026 0.5026
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0001
Trichomonas vaginalis amylase, putative 0.0082 0.1944 0.5
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0082 0.1944 0.1944
Schistosoma mansoni alpha-amylase 0.0344 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.035 0.035
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Loa Loa (eye worm) alpha amylase 0.0344 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.068 0.068
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0001
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0082 0.1944 0.5
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0082 0.1944 0.1944
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0082 0.1944 0.1944
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Echinococcus granulosus alpha glucosidase 0.0344 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.5707 0.5707
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3848 0.3848
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0001
Brugia malayi hypothetical protein 0.002 0.0019 0.0019
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1266 0.1266
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0041 0.068 0.068
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Echinococcus multilocularis geminin 0.0205 0.5707 0.5707
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0082 0.1944 1
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0082 0.1944 1
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Echinococcus multilocularis trehalose 6 phosphate hydrolase 0.0082 0.1944 0.1944
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0001
Brugia malayi hypothetical protein 0.003 0.035 0.035
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0344 1 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0001 0.0001
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0344 1 0.5
Echinococcus multilocularis alpha glucosidase 0.0344 1 1
Echinococcus granulosus geminin 0.0205 0.5707 0.5707
Schistosoma mansoni starch branching enzyme II 0.0082 0.1944 0.1944
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Schistosoma mansoni alpha-amylase 0.0344 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0082 0.1944 0.5
Echinococcus granulosus trehalose 6 phosphate hydrolase 0.0082 0.1944 0.1944
Loa Loa (eye worm) hypothetical protein 0.006 0.1266 0.1266
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0001 0.0001
Schistosoma mansoni alpha-amylase 0.0344 1 1
Trichomonas vaginalis amylase, putative 0.0082 0.1944 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.1944 0.1944
Schistosoma mansoni hypothetical protein 0.0082 0.1944 0.1944
Onchocerca volvulus 0.0182 0.5026 0.5
Schistosoma mansoni alpha-amylase 0.0344 1 1
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0344 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0082 0.1944 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.097 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.78 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.47 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.376 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.211 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.07 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.953 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.838 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.666 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.6834 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8356 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) 5.1735 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 25.929 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) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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