Detailed information for compound 1399873

Basic information

Technical information
  • TDR Targets ID: 1399873
  • Name: 3-(azepan-1-yl)-3-hydroxy-7-methyl-5-nitro-1H -indol-2-one
  • MW: 305.329 | Formula: C15H19N3O4
  • H donors: 2 H acceptors: 4 LogP: 1.57 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2c(C1(O)N1CCCCCC1)cc(cc2C)[N+](=O)[O-]
  • InChi: 1S/C15H19N3O4/c1-10-8-11(18(21)22)9-12-13(10)16-14(19)15(12,20)17-6-4-2-3-5-7-17/h8-9,20H,2-7H2,1H3,(H,16,19)
  • InChiKey: WSKCKLUJBVWMHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(azepan-1-yl)-3-hydroxy-7-methyl-5-nitro-indolin-2-one
  • 3-(1-azepanyl)-3-hydroxy-7-methyl-5-nitro-2-indolinone
  • 3-(azepan-1-yl)-3-hydroxy-7-methyl-5-nitro-oxindole
  • SMR000204063
  • EU-0013153
  • 3-azepan-1-yl-3-hydroxy-7-methyl-5-nitro-1,3-dihydro-2H-indol-2-one
  • MLS000585300

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0392 0.0392
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0392 1
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0028 0.0064 0.0091
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0028 0.0064 0.0064
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0168 0.2957 0.2957
Loa Loa (eye worm) hypothetical protein 0.0144 0.2456 0.2456
Giardia lamblia TCP-1 chaperonin subunit beta 0.0028 0.0064 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0392 0.0392
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0392 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0392 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0392 0.5815
Brugia malayi T-complex protein 1, beta subunit 0.0028 0.0064 0.0064
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.0883 0.1246
Loa Loa (eye worm) MH2 domain-containing protein 0.027 0.5047 0.5047
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0021 0.003
Schistosoma mansoni hypothetical protein 0.0369 0.7088 0.7088
Onchocerca volvulus 0.0043 0.0392 0.5
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0028 0.0064 0.0064
Schistosoma mansoni hypothetical protein 0.0369 0.7088 0.7088
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0028 0.0064 0.0064
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0627 1
Loa Loa (eye worm) T-complex protein 1 0.0028 0.0064 0.0064
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0392 0.0553
Echinococcus multilocularis geminin 0.0369 0.7088 1
Brugia malayi beta-lactamase family protein 0.0043 0.0392 0.0392
Leishmania major hypothetical protein, conserved 0.0055 0.0627 1
Brugia malayi T-complex protein 1, beta subunit 0.0028 0.0064 0.0064
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0028 0.0064 0.0091
Brugia malayi MH2 domain containing protein 0.027 0.5047 0.5047
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0392 0.0553
Mycobacterium ulcerans hypothetical protein 0.0043 0.0392 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0627 1
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.0627 1
Brugia malayi hypothetical protein 0.0055 0.0627 0.0627
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0021 0.003
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0392 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0392 0.5815
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.0883 0.1246
Entamoeba histolytica hypothetical protein 0.0042 0.0358 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0392 0.0392
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.0332 0.0468
Loa Loa (eye worm) hypothetical protein 0.0043 0.0389 0.0389
Echinococcus granulosus GA binding protein alpha chain 0.0168 0.2957 0.4172
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.0627 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0627 1
Onchocerca volvulus 0.0043 0.0392 0.5
Brugia malayi Bromodomain containing protein 0.0085 0.1238 0.1238
Brugia malayi Ets-domain containing protein 0.0168 0.2957 0.2957
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0392 0.0392
Schistosoma mansoni hypothetical protein 0.0025 0.0005 0.0005
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0392 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0025 0.0005 0.0007
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0392 1
Brugia malayi Bromodomain containing protein 0.0043 0.0387 0.0387
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0392 0.0392
Loa Loa (eye worm) hypothetical protein 0.0043 0.0392 0.0392
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0392 0.5815
Loa Loa (eye worm) hypothetical protein 0.0043 0.0392 0.0392
Brugia malayi Ets-domain containing protein 0.0168 0.2957 0.2957
Loa Loa (eye worm) hypothetical protein 0.008 0.1139 0.1139
Mycobacterium ulcerans lipase LipD 0.0043 0.0392 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.0392 0.5815
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0392 0.0392
Brugia malayi hypothetical protein 0.0042 0.0358 0.0358
Entamoeba histolytica hypothetical protein 0.0042 0.0358 1
Echinococcus granulosus geminin 0.0369 0.7088 1
Schistosoma mansoni bromodomain containing protein 0.0071 0.0967 0.0967
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0358 0.0504
Toxoplasma gondii ABC1 family protein 0.0043 0.0392 0.5815
Loa Loa (eye worm) transcription factor SMAD2 0.027 0.5047 0.5047
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0392 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0392 0.0392
Entamoeba histolytica hypothetical protein 0.0042 0.0358 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0627 1
Schistosoma mansoni hypothetical protein 0.0042 0.0358 0.0358
Loa Loa (eye worm) hypothetical protein 0.0046 0.0443 0.0443
Entamoeba histolytica hypothetical protein 0.0042 0.0358 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0392 0.0392
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0358 0.0504
Mycobacterium leprae Probable lipase LipE 0.0043 0.0392 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0392 1
Echinococcus multilocularis GA binding protein alpha chain 0.0168 0.2957 0.4172
Loa Loa (eye worm) hypothetical protein 0.0048 0.0488 0.0488
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0021 0.0021
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5207 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.0332 0.0468
Mycobacterium ulcerans beta-lactamase 0.0043 0.0392 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0392 0.0392
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0392 0.5815
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0358 0.0358
Trypanosoma brucei PAB1-binding protein , putative 0.0055 0.0627 1
Brugia malayi PHD-finger family protein 0.0028 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0043 0.0392 0.0392
Brugia malayi hypothetical protein 0.0035 0.0227 0.0227
Schistosoma mansoni gabp alpha 0.0168 0.2957 0.2957
Loa Loa (eye worm) hypothetical protein 0.0055 0.0627 0.0627
Brugia malayi beta-lactamase 0.0043 0.0392 0.0392
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0025 0.0005 0.0007
Onchocerca volvulus 0.0043 0.0392 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0392 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 10.4179 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 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

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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