Detailed information for compound 1201986

Basic information

Technical information
  • TDR Targets ID: 1201986
  • Name: N-(2-methoxyphenyl)-3-nitro-N-[(2-oxo-1H-quin olin-4-yl)methyl]benzamide
  • MW: 429.425 | Formula: C24H19N3O5
  • H donors: 1 H acceptors: 5 LogP: 4.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N(C(=O)c1cccc(c1)[N+](=O)[O-])Cc1cc(O)nc2c1cccc2
  • InChi: 1S/C24H19N3O5/c1-32-22-12-5-4-11-21(22)26(24(29)16-7-6-8-18(13-16)27(30)31)15-17-14-23(28)25-20-10-3-2-9-19(17)20/h2-14H,15H2,1H3,(H,25,28)
  • InChiKey: IAPNMHCRHBSGJL-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(2-keto-1H-quinolin-4-yl)methyl]-N-(2-methoxyphenyl)-3-nitro-benzamide
  • N-(2-Hydroxy-quinolin-4-ylmethyl)-N-(2-methoxy-phenyl)-3-nitro-benzamide
  • SMR000415906
  • MLS000779213

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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 mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0078 0.0729 0.7088
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0057 0.0479 0.7034
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0074 0.0681 0.037
Mycobacterium leprae conserved hypothetical protein 0.0074 0.0681 0.0769
Leishmania major cathepsin L-like protease 0.0062 0.0543 0.7972
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0019 0.0029 0.0029
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0136 0.132
Brugia malayi beta-lactamase family protein 0.0074 0.0681 0.8671
Brugia malayi Cytochrome P450 family protein 0.0028 0.0136 0.1729
Onchocerca volvulus 0.0074 0.0681 0.6616
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Loa Loa (eye worm) hypothetical protein 0.0104 0.1029 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0275 0.0275
Echinococcus granulosus tumor protein p63 0.0708 0.8154 0.8465
Loa Loa (eye worm) hypothetical protein 0.0074 0.0681 0.6616
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.0756 0.0115
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0473 0.5389 0.7281
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0074 0.0681 0.8671
Brugia malayi beta-lactamase 0.0074 0.0681 0.8671
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0076 0.0739
Mycobacterium leprae Probable lipase LipE 0.0074 0.0681 0.0769
Brugia malayi Bromodomain containing protein 0.0042 0.0306 0.3903
Loa Loa (eye worm) hypothetical protein 0.0074 0.0681 0.6616
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0275 0.0286
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.0585 0.0585
Trypanosoma cruzi major cysteine proteinase, putative 0.0049 0.0385 0.5658
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.0756 0.0115
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0074 0.0681 0.037
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.0585 0.0608
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0029 0.003
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0458 0.0458
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0458 0.0476
Trypanosoma cruzi ISWI complex protein 0.0017 0.0006 0.0094
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.0756 0.1044
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0029 0.003
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.008 0.0756 0.0875
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Schistosoma mansoni zinc finger protein 0.0017 0.0006 0.0007
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0429 0.0445
Mycobacterium tuberculosis Probable lipase LipE 0.0074 0.0681 0.037
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.9632 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.0756 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.008 0.0756 1
Onchocerca volvulus 0.0104 0.1029 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0429 0.0429
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.0681 1
Mycobacterium tuberculosis Conserved protein 0.0074 0.0681 0.037
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.008 0.0756 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0429 0.0415
Trypanosoma cruzi ISWI complex protein 0.0017 0.0006 0.0094
Mycobacterium tuberculosis Conserved protein 0.0074 0.0681 0.037
Echinococcus multilocularis zinc finger protein 0.0022 0.0062 0.0062
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.0543 0.7972
Echinococcus multilocularis beta LACTamase domain containing family member 0.0074 0.0681 0.0681
Echinococcus granulosus zinc finger protein 0.0022 0.0062 0.0065
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0631 0.7241 1
Brugia malayi Probable ClpP-like protease 0.008 0.0756 0.9628
Trichomonas vaginalis esterase, putative 0.0074 0.0681 1
Trypanosoma cruzi cruzipain precursor, putative 0.0062 0.0543 0.7972
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.0543 0.7972
Trypanosoma brucei hypothetical protein, conserved 0.0074 0.0681 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0134 0.1771
Echinococcus granulosus microtubule associated protein 2 0.0833 0.9632 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.0029 0.0029
Schistosoma mansoni zinc finger protein 0.0022 0.0062 0.0065
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.9632 0.9632
Toxoplasma gondii hypothetical protein 0.0028 0.0134 0.0185
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0458 0.5837
Brugia malayi Bromodomain containing protein 0.0083 0.0785 1
Leishmania major hypothetical protein, conserved 0.0017 0.0006 0.0094
Mycobacterium tuberculosis Conserved protein 0.0074 0.0681 0.037
Loa Loa (eye worm) hypothetical protein 0.0042 0.0307 0.2987
Entamoeba histolytica cysteine proteinase, putative 0.0016 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0458 0.4454
Onchocerca volvulus 0.0074 0.0681 0.6616
Loa Loa (eye worm) hypothetical protein 0.0074 0.0681 0.6616
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0458 0.0476
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.0756 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Brugia malayi beta-lactamase family protein 0.0074 0.0681 0.8671
Leishmania major cathepsin L-like protease 0.0062 0.0543 0.7972
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.008 0.0756 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0101 0.0105
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0458 0.0476
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0681 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0101 0.0101
Mycobacterium tuberculosis Probable lipase LipD 0.0074 0.0681 0.037
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Echinococcus granulosus histone lysine methyltransferase setb 0.0019 0.0029 0.003
Loa Loa (eye worm) hypothetical protein 0.0074 0.0681 0.6616
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0681 1
Mycobacterium tuberculosis Probable hydrolase 0.0074 0.0681 0.037
Entamoeba histolytica cysteine proteinase, putative 0.0016 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0074 0.0681 0.037
Loa Loa (eye worm) hypothetical protein 0.0074 0.0681 0.6616
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.0029 0.003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0458 0.0476
Schistosoma mansoni cellular tumor antigen P53 0.0104 0.1029 0.1068
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.0681 0.0707
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.0681 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0074 0.0681 0.6616
Schistosoma mansoni hypothetical protein 0.0023 0.0076 0.0079
Loa Loa (eye worm) hypothetical protein 0.008 0.0756 0.7347
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0681 1
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0681 1
Toxoplasma gondii pantoate-beta-alanine ligase 0.0631 0.7241 1
Echinococcus multilocularis tumor protein p63 0.0708 0.8154 0.8154
Leishmania major hypothetical protein, conserved 0.0074 0.0681 1
Schistosoma mansoni bromodomain containing protein 0.007 0.0632 0.0656
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0458 0.0476
Loa Loa (eye worm) hypothetical protein 0.0074 0.0681 0.6616
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.008 0.0756 0.0756
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0631 0.7241 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0037 0.0362
Plasmodium vivax hypothetical protein, conserved 0.0074 0.0681 0.9006
Mycobacterium tuberculosis Probable esterase LipL 0.0074 0.0681 0.037
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.008 0.0756 0.0785
Schistosoma mansoni peptidase Clp (S14 family) 0.008 0.0756 0.0785
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0681 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0101 0.0105
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.008 0.0756 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.0134 0.1771
Entamoeba histolytica cysteine protease, putative 0.0016 0 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0074 0.0681 0.0707
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0029 0.003
Leishmania major cathepsin L-like protease 0.0062 0.0543 0.7972
Onchocerca volvulus 0.0074 0.0681 0.6616
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.0756 0.1044
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0458 0.0458
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.0681 0.0707
Loa Loa (eye worm) beta-lactamase 0.0074 0.0681 0.6616
Brugia malayi PHD-finger family protein 0.0028 0.0132 0.1679
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0029 0.003
Loa Loa (eye worm) hypothetical protein 0.0047 0.0363 0.3529
Loa Loa (eye worm) hypothetical protein 0.0019 0.0029 0.0285
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.0543 0.7972
Toxoplasma gondii ABC1 family protein 0.0074 0.0681 0.094
Loa Loa (eye worm) hypothetical protein 0.0045 0.0338 0.3287
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0543 0.7953
Schistosoma mansoni hypothetical protein 0.0017 0.0006 0.0007
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0631 0.7241 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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 (binding) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.6891 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) 16.5113 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) 17.7828 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.9349 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) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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