Detailed information for compound 1090510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.486 | Formula: C19H26N2O3S
  • H donors: 0 H acceptors: 1 LogP: 3.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(C(n1cncc1)SC(C)(C)C)c1ccc2c(c1)OCCO2
  • InChi: 1S/C19H26N2O3S/c1-5-22-17(14-6-7-15-16(12-14)24-11-10-23-15)18(25-19(2,3)4)21-9-8-20-13-21/h6-9,12-13,17-18H,5,10-11H2,1-4H3
  • InChiKey: CAUHKDAIFSLMRU-UHFFFAOYSA-N  

Network

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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
Entamoeba histolytica hypothetical protein 0.004 0.3056 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.004 0.3056 0.3861
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0665 0.0914
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.3056 0.4199
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.7277 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.3056 0.4199
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.9239 1
Schistosoma mansoni zinc finger protein 0.0022 0.0137 0.0173
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0325 0.0352
Brugia malayi PHD-finger family protein 0.0027 0.1086 0.1086
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Brugia malayi hypothetical protein 0.004 0.3056 0.3056
Loa Loa (eye worm) hypothetical protein 0.0047 0.4243 0.4592
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.004 0.3056 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0 0.5
Toxoplasma gondii exonuclease III APE 0.0021 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.3048 0.4188
Brugia malayi Bromodomain containing protein 0.0042 0.3469 0.3469
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.004 0.3056 0.3861
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0665 0.084
Loa Loa (eye worm) hypothetical protein 0.0042 0.3481 0.3768
Echinococcus multilocularis zinc finger protein 0.0022 0.0137 0.0188
Echinococcus granulosus zinc finger protein 0.0022 0.0137 0.0188
Entamoeba histolytica hypothetical protein 0.004 0.3056 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0665 0.0914
Schistosoma mansoni hypothetical protein 0.0023 0.0325 0.0411
Loa Loa (eye worm) hypothetical protein 0.0045 0.3903 0.4224
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.3048 0.4188
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.7277 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.004 0.3056 1
Schistosoma mansoni bromodomain containing protein 0.007 0.7915 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 88 % Antagonist activity at PAR1 expressed in CHO cells assessed as inhibition of SFLLR-induced intracellular calcium release at 10 uM ChEMBL. 20042334

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.

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