Detailed information for compound 802566

Basic information

Technical information
  • TDR Targets ID: 802566
  • Name: 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylam ino]-N-(3-acetylphenyl)-4-methylpentanamide
  • MW: 471.569 | Formula: C24H29N3O5S
  • H donors: 2 H acceptors: 5 LogP: 2.59 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(C(=O)Nc1cccc(c1)C(=O)C)NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C)C
  • InChi: 1S/C24H29N3O5S/c1-15(2)12-22(24(30)25-20-7-5-6-18(13-20)16(3)28)26-33(31,32)21-8-9-23-19(14-21)10-11-27(23)17(4)29/h5-9,13-15,22,26H,10-12H2,1-4H3,(H,25,30)
  • InChiKey: CIXDBSDCBUYGMB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(1-acetylindolin-5-yl)sulfonylamino]-N-(3-acetylphenyl)-4-methyl-pentanamide
  • 2-[(1-acetyl-5-indolinyl)sulfonylamino]-N-(3-acetylphenyl)-4-methylpentanamide
  • 2-[(1-acetylindolin-5-yl)sulfonylamino]-N-(3-acetylphenyl)-4-methyl-valeramide
  • 2-[(1-ethanoyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(3-ethanoylphenyl)-4-methyl-pentanamide
  • C450-0598
  • NCGC00108769-01

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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0148 0.0673
Brugia malayi 6-phosphofructokinase 0.0114 0.0593 0.2705
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0593 0.2599
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0114 0.0593 0.2599
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0161 0.0276
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0148 0.023
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0351 0.2193 1
Brugia malayi 6-phosphofructokinase 0.0114 0.0593 0.2705
Loa Loa (eye worm) hypothetical protein 0.0057 0.0208 0.0538
Plasmodium falciparum phenylalanine--tRNA ligase 0.0234 0.1402 0.6339
Brugia malayi mbt repeat family protein 0.005 0.0161 0.0736
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.0246 0.0557
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0161 0.0068
Echinococcus multilocularis neuropeptide s receptor 0.0485 0.3098 1
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.1508 1 1
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0161 0.0276
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0593 0.2599
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0234 0.1402 0.6339
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0148 0.0249
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0161 0.0276
Loa Loa (eye worm) phosphofructokinase 0.0114 0.0593 0.2374
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0197 0.1155 0.3565
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0161 0.0068
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0351 0.2193 1
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0234 0.1402 0.6339
Loa Loa (eye worm) hypothetical protein 0.0074 0.0324 0.1092
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0351 0.2193 1
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.1508 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0161 0.0315
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0218 0.1295 1
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0351 0.2193 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0161 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0593 0.2599
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0593 0.2599
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.0208 0.0431
Loa Loa (eye worm) hypothetical protein 0.0043 0.0112 0.008
Schistosoma mansoni hypothetical protein 0.0304 0.1877 0.8454
Chlamydia trachomatis phenylalanine--tRNA ligase subunit beta 0.0037 0.0073 0.0042
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0351 0.2193 1
Loa Loa (eye worm) hypothetical protein 0.0351 0.2193 1
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0351 0.2193 1
Brugia malayi phosphofructokinase 0.0114 0.0593 0.2705
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0161 0.0315
Echinococcus multilocularis neuropeptide receptor A26 0.0485 0.3098 1
Brugia malayi mbt repeat family protein 0.005 0.0161 0.0736
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.0208 0.0296
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0114 0.0593 0.0524
Echinococcus granulosus neuropeptide s receptor 0.0485 0.3098 1
Onchocerca volvulus 0.005 0.0161 0.5
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0351 0.2193 1
Schistosoma mansoni 6-phosphofructokinase 0.0114 0.0593 0.2179
Loa Loa (eye worm) 6-phosphofructokinase 0.0114 0.0593 0.2374
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0593 0.2599
Loa Loa (eye worm) hypothetical protein 0.0045 0.0126 0.0144
Schistosoma mansoni bromodomain containing protein 0.0066 0.0272 0.0607
Plasmodium falciparum phenylalanine--tRNA ligase 0.017 0.0971 0.4348
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0148 0.023
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0161 0.0276
Echinococcus granulosus neuropeptide receptor A26 0.0485 0.3098 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0161 0.0068
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0234 0.1402 0.4383
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0351 0.2193 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0148 0.023
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0351 0.2193 0.7004
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0351 0.2193 1
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0133 0.0722 0.3193
Loa Loa (eye worm) MBCTL1 0.0057 0.0208 0.0538
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0234 0.1402 0.6228
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0133 0.0722 0.3193
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.0208 0.0431
Echinococcus granulosus 6 phosphofructokinase 0.0114 0.0593 0.1706
Loa Loa (eye worm) 6-phosphofructokinase 0.0114 0.0593 0.2374
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.0246 0.0557
Brugia malayi Bromodomain containing protein 0.004 0.0095 0.0432
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0234 0.1402 0.6392
Mycobacterium ulcerans 6-phosphofructokinase 0.0114 0.0593 0.0524
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0593 0.2599
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.0208 0.0431
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0351 0.2193 0.7004
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.0208 0.0949
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0351 0.2193 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.0208 0.0431
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0351 0.2193 1
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0593 0.2599
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0133 0.0722 0.2807
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0133 0.0722 0.3193
Brugia malayi Bromodomain containing protein 0.0079 0.0355 0.1617
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0197 0.1155 0.3565
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0148 0.023
Echinococcus multilocularis 6 phosphofructokinase 0.0114 0.0593 0.1706
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0234 0.1402 0.6132
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0234 0.1402 0.4383
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0351 0.2193 1
Schistosoma mansoni 6-phosphofructokinase 0.0114 0.0593 0.2179
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.1508 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 39.8107 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.