Detailed information for compound 1066147

Basic information

Technical information
  • TDR Targets ID: 1066147
  • Name: 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino [5,4-b]indol-3-yl]-N-[(4-methoxyphenyl)methyl ]acetamide
  • MW: 486.95 | Formula: C27H23ClN4O3
  • H donors: 1 H acceptors: 2 LogP: 4.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)Cn1ncc2c(c1=O)n(Cc1cccc(c1)Cl)c1c2cccc1
  • InChi: 1S/C27H23ClN4O3/c1-35-21-11-9-18(10-12-21)14-29-25(33)17-32-27(34)26-23(15-30-32)22-7-2-3-8-24(22)31(26)16-19-5-4-6-20(28)13-19/h2-13,15H,14,16-17H2,1H3,(H,29,33)
  • InChiKey: WATOZEYTAWKOPM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-[(3-chlorophenyl)methyl]-4-oxo-pyridazino[5,4-b]indol-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
  • 2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-pyridazino[5,4-b]indolyl]-N-[(4-methoxyphenyl)methyl]acetamide
  • 2-[5-(3-chlorobenzyl)-4-keto-pyridazino[5,4-b]indol-3-yl]-N-(4-methoxybenzyl)acetamide
  • 2-[5-[(3-chlorophenyl)methyl]-4-oxo-pyridazino[5,4-b]indol-3-yl]-N-[(4-methoxyphenyl)methyl]ethanamide
  • NCGC00114160-01
  • C880-2755

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0275 1 1
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0112 0.3709 0.5839
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.009 0.0142
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.009 0.0784
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6351 0.6351
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0424 0.368
Leishmania major trypanothione reductase 0.0046 0.1153 1
Schistosoma mansoni ap endonuclease 0.0018 0.009 0.0142
Trichomonas vaginalis glucosylceramidase, putative 0.0275 1 1
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0112 0.3709 0.3709
Trichomonas vaginalis glucosylceramidase, putative 0.0275 1 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0874 0.1376
Echinococcus granulosus muscleblind protein 0.0144 0.4962 0.7813
Brugia malayi Glycosyl hydrolases family 31 protein 0.0173 0.6083 0.6083
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.009 0.0142
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0874 0.7581
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0424 0.368
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.009 0.0784
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.3597 0.5664
Schistosoma mansoni ap endonuclease 0.0018 0.009 0.0142
Toxoplasma gondii melibiase subfamily protein 0.0109 0.3597 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6351 0.6351
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.0874
Echinococcus granulosus lysosomal alpha glucosidase 0.0173 0.6083 0.9578
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.0874
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0874 0.0874
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0073 0.2195 0.2195
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.0874
Echinococcus multilocularis lysosomal alpha glucosidase 0.0173 0.6083 0.9578
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.009 0.0909
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.114 0.3169
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6726 0.6726
Schistosoma mansoni serine/threonine protein kinase 0.0124 0.4187 0.6593
Brugia malayi Muscleblind-like protein 0.0144 0.4962 0.4962
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.009 0.0784
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0154 0.5344 0.8414
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1153 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0874 0.8673
Schistosoma mansoni hypothetical protein 0.018 0.6351 1
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0124 0.4187 0.4187
Brugia malayi acetyltransferase, GNAT family protein 0.0154 0.5344 0.5344
Brugia malayi Melibiase family protein 0.0073 0.2195 0.2195
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.009 0.0234
Brugia malayi glutathione reductase 0.0046 0.1153 0.1153
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.1153 0.1072
Echinococcus multilocularis lysosomal alpha glucosidase 0.0173 0.6083 0.9578
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0994 0.8622
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0073 0.2195 0.3456
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.009 0.0784
Echinococcus multilocularis geminin 0.018 0.6351 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.3413 0.8837
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0154 0.5344 0.8414
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.009 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.0874
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.3862 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.114 0.114
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.3597 0.5664
Echinococcus granulosus geminin 0.018 0.6351 1
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6726 0.6726
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0112 0.3709 0.3651
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0994 1
Brugia malayi Thioredoxin reductase 0.0046 0.1153 0.1153
Loa Loa (eye worm) hypothetical protein 0.0073 0.2195 0.2124
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0424 0.118
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0124 0.4187 0.4134
Brugia malayi hypothetical protein 0.0017 0.0057 0.0057
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.114 0.1795
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.0144 0.4962 0.4916
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6351 0.6351
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.0874
Plasmodium falciparum thioredoxin reductase 0.0046 0.1153 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.1153 0.1815
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0073 0.2195 0.3456
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0424 0.368
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0109 0.3597 0.5664
Onchocerca volvulus Glucosylceramidase homolog 0.018 0.6351 1
Echinococcus multilocularis muscleblind protein 1 0.0144 0.4962 0.7813
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0173 0.6083 0.6047
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.009 0.009
Plasmodium falciparum glutathione reductase 0.0046 0.1153 1
Trichomonas vaginalis glucosylceramidase, putative 0.0275 1 1
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0112 0.3709 0.5839
Brugia malayi hypothetical protein 0.0027 0.0424 0.0424
Trypanosoma brucei trypanothione reductase 0.0046 0.1153 1
Trypanosoma brucei glucosidase, putative 0.0038 0.0874 0.7581
Loa Loa (eye worm) glutathione reductase 0.0046 0.1153 0.1072
Loa Loa (eye worm) hypothetical protein 0.0144 0.4962 0.4916
Loa Loa (eye worm) hypothetical protein 0.0027 0.0424 0.0337
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0994 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.1153 0.1815
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.3862 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.1153 0.2985
Trichomonas vaginalis glucosylceramidase, putative 0.0275 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6351 0.6351
Toxoplasma gondii thioredoxin reductase 0.0046 0.1153 0.3205
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.3597 0.5664
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0424 0.368
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0109 0.3597 0.5664
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.3597 0.5664
Schistosoma mansoni hypothetical protein 0.018 0.6351 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0874 0.8673
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0874 0.0874
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.3862 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0874 0.1376
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.009 0.009
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6351 0.6351
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0874 0.0874
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.009 0.0784
Schistosoma mansoni alpha glucosidase 0.0038 0.0874 0.1376
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0424 0.368
Toxoplasma gondii exonuclease III APE 0.0018 0.009 0.0251
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0874 0.0874
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.3413 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1153 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.015 0.5177 0.8151
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0874 0.7581
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.114 0.3169
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0424 0.368
Trichomonas vaginalis glucosylceramidase, putative 0.0275 1 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.1153 1
Echinococcus multilocularis muscleblind protein 0.0144 0.4962 0.7813
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0112 0.3709 0.3651
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6351 0.6351
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.3413 0.8837
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.009 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0275 1 1
Schistosoma mansoni alpha-glucosidase 0.0149 0.5151 0.811
Leishmania major hypothetical protein, conserved 0.0027 0.0424 0.368
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.114 0.9887
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0874 0.243
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.114 0.114
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.3862 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.009 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0109 0.3597 0.5664
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6351 0.6351
Schistosoma mansoni alpha-glucosidase 0.0149 0.5151 0.811
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0874 0.0791
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.3413 0.8837
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.3413 0.8837
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0874 0.7581
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0874 0.0874
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.009 0.0784
Mycobacterium tuberculosis Probable reductase 0.0104 0.3413 0.8837
Loa Loa (eye worm) acetyltransferase 0.0154 0.5344 0.5302

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) 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

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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