Detailed information for compound 1718775

Basic information

Technical information
  • TDR Targets ID: 1718775
  • Name: 3-[2,4-diethyl-5-[(Z)-[2-oxo-5-(phenylsulfamo yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl ]propanoic acid
  • MW: 493.575 | Formula: C26H27N3O5S
  • H donors: 4 H acceptors: 5 LogP: 3.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(/C=C/2\C(=O)Nc3c2cc(cc3)S(=O)(=O)Nc2ccccc2)[nH]c(c1CCC(=O)O)CC
  • InChi: 1S/C26H27N3O5S/c1-3-18-19(11-13-25(30)31)22(4-2)27-24(18)15-21-20-14-17(10-12-23(20)28-26(21)32)35(33,34)29-16-8-6-5-7-9-16/h5-10,12,14-15,27,29H,3-4,11,13H2,1-2H3,(H,28,32)(H,30,31)/b21-15-
  • InChiKey: QUYIGDGKOSEELL-QNGOZBTKSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2,4-diethyl-5-[(Z)-[2-oxo-5-(phenylsulfamoyl)indolin-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
  • 3-[2,4-diethyl-5-[(Z)-[2-oxo-5-(phenylsulfamoyl)-3-indolinylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
  • 3-[2,4-diethyl-5-[(Z)-[2-keto-5-(phenylsulfamoyl)indolin-3-ylidene]methyl]-1H-pyrrol-3-yl]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein kinase, DNA-activated, catalytic polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688

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) nuclear hormone receptor family member nhr-41 0.0278 0.3169 0.3169
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0278 0.3169 0.8142
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0278 0.3169 0.3169
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0261 0.2827 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0278 0.3169 0.3169
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0278 0.3169 0.8142
Brugia malayi Nuclear hormone receptor-like 1 0.0155 0.0658 0.0658
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0278 0.3169 0.3169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0278 0.3169 0.3169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0278 0.3169 0.3169
Schistosoma mansoni thyroid hormone receptor 0.0278 0.3169 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0278 0.3169 0.3169
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0278 0.3169 0.3169
Loa Loa (eye worm) hypothetical protein 0.046 0.6889 0.6889
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0155 0.0658 0.169
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0278 0.3169 0.8142
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0278 0.3169 0.3169
Brugia malayi hypothetical protein 0.0155 0.0658 0.0658
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0278 0.3169 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0278 0.3169 0.8142
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0155 0.0658 0.2076
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0278 0.3169 0.3169
Loa Loa (eye worm) hypothetical protein 0.0278 0.3169 0.3169
Echinococcus granulosus FTZ F1 alpha 0.0278 0.3169 0.4967
Brugia malayi Nuclear hormone receptor-like 1 0.0278 0.3169 0.3169
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0278 0.3169 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0278 0.3169 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0278 0.3169 0.4967
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0278 0.3169 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.0658 0.0658
Loa Loa (eye worm) hypothetical protein 0.0278 0.3169 0.3169
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0278 0.3169 0.8142
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0278 0.3169 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0278 0.3169 0.3169
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0278 0.3169 0.3169
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0278 0.3169 1
Schistosoma mansoni nuclear hormone receptor 0.0278 0.3169 1
Loa Loa (eye worm) hypothetical protein 0.0278 0.3169 0.3169
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0261 0.2827 0.4431
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0261 0.2827 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0278 0.3169 0.3169
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0278 0.3169 0.8142
Schistosoma mansoni coup transcription factor 0.0278 0.3169 1
Schistosoma mansoni retinoic acid receptor RXR 0.0278 0.3169 1
Schistosoma mansoni RAR-like nuclear receptor 0.0278 0.3169 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0278 0.3169 0.4967
Brugia malayi steroid hormone receptor 0.059 0.9549 0.9549
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0278 0.3169 0.3169
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0261 0.2827 0.7264
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0313 0.3892 0.61
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0278 0.3169 0.4967
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0278 0.3169 0.3169
Schistosoma mansoni thyroid hormone receptor 0.0278 0.3169 1
Onchocerca volvulus 0.0278 0.3169 0.3169
Brugia malayi nuclear receptor RXR 0.0155 0.0658 0.0658
Schistosoma mansoni steroid hormone receptor ad4bp 0.0278 0.3169 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0278 0.3169 0.3169
Onchocerca volvulus Bile acid receptor homolog 0.0613 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0278 0.3169 0.8142
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0155 0.0658 0.1031
Loa Loa (eye worm) hypothetical protein 0.0278 0.3169 0.3169
Loa Loa (eye worm) hypothetical protein 0.0155 0.0658 0.0658
Echinococcus granulosus thyroid hormone receptor alpha 0.0435 0.638 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0278 0.3169 0.4967
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0278 0.3169 0.3169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0278 0.3169 0.3169
Loa Loa (eye worm) hypothetical protein 0.0278 0.3169 0.3169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0278 0.3169 0.3169
Echinococcus multilocularis FTZ F1 alpha 0.0278 0.3169 0.8142
Echinococcus multilocularis ecdysone induced protein 78C 0.0278 0.3169 0.8142
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0278 0.3169 0.4967
Brugia malayi nuclear hormone receptor 0.0278 0.3169 0.3169
Echinococcus granulosus ecdysone induced protein 78C 0.0278 0.3169 0.4967
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0261 0.2827 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0278 0.3169 0.3169
Brugia malayi Nuclear hormone receptor-like 1 0.0155 0.0658 0.0658
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0278 0.3169 0.4967
Loa Loa (eye worm) hypothetical protein 0.0278 0.3169 0.3169
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0278 0.3169 0.3169
Loa Loa (eye worm) hypothetical protein 0.0155 0.0658 0.0658
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0278 0.3169 0.4967
Onchocerca volvulus Protein ultraspiracle homolog 0.0278 0.3169 0.3169
Loa Loa (eye worm) hypothetical protein 0.0155 0.0658 0.0658
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0278 0.3169 0.3169
Brugia malayi hypothetical protein 0.0155 0.0658 0.0658
Loa Loa (eye worm) hypothetical protein 0.0278 0.3169 0.3169
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 0.3892 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0155 0.0658 0.2076
Brugia malayi Steroid receptor seven-up type 2 0.0278 0.3169 0.3169
Brugia malayi nuclear receptor NHR-88 0.0278 0.3169 0.3169
Loa Loa (eye worm) steroid hormone receptor 0.059 0.9549 0.9549
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0155 0.0658 0.0658
Loa Loa (eye worm) hypothetical protein 0.0155 0.0658 0.0658
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.046 0.6889 0.6889
Loa Loa (eye worm) hypothetical protein 0.0613 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.13 uM Competitive inhibition of DNA-PK ChEMBL. 22835870

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

1 literature reference was collected for this gene.

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