Detailed information for compound 1132259

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.56 | Formula: C23H30N2O5S
  • H donors: 2 H acceptors: 2 LogP: 3.73 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(CCNC(=O)CSCC(=O)Nc2ccc(cc2)OC)ccc1OCC
  • InChi: 1S/C23H30N2O5S/c1-4-29-20-11-6-17(14-21(20)30-5-2)12-13-24-22(26)15-31-16-23(27)25-18-7-9-19(28-3)10-8-18/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,24,26)(H,25,27)
  • InChiKey: QHSOOFNMHURXQO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0199 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0199 0.5
Brugia malayi Bromodomain containing protein 0.004 0.3599 0.3469
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0199 0.5
Brugia malayi PHD-finger family protein 0.0026 0.1264 0.1086
Toxoplasma gondii exonuclease III APE 0.002 0.0199 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0199 0.0215
Schistosoma mansoni bromodomain containing protein 0.0066 0.7956 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0851 0.0914
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.7332 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.3186 0.4188
Loa Loa (eye worm) hypothetical protein 0.0043 0.4024 0.4348
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.3611 0.3902
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0199 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0518 0.0559
Echinococcus multilocularis zinc finger protein 0.0021 0.0333 0.0188
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0199 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0199 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0851 0.084
Echinococcus granulosus zinc finger protein 0.0021 0.0333 0.0188
Loa Loa (eye worm) hypothetical protein 0.0045 0.4357 0.4709
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0199 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0199 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0199 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0199 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0199 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0199 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0851 0.0914
Schistosoma mansoni hypothetical protein 0.0022 0.0518 0.0411
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.9254 1
Schistosoma mansoni zinc finger protein 0.0021 0.0333 0.0173
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.3186 0.4188
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.7332 1

Activities

Activity type Activity value Assay description Source 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) 18.526 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) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

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