Detailed information for compound 1787414

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 581.695 | Formula: C36H37F2N3O2
  • H donors: 0 H acceptors: 2 LogP: 6.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)[C@@H]1CN([C@@]2([C@@]31CCC/C(=C\c1ccc(cc1)F)/C3=O)C(=O)N(c1c2cccc1)CN1CCCCC1)C
  • InChi: 1S/C36H37F2N3O2/c1-39-23-31(26-13-17-29(38)18-14-26)35(19-7-8-27(33(35)42)22-25-11-15-28(37)16-12-25)36(39)30-9-3-4-10-32(30)41(34(36)43)24-40-20-5-2-6-21-40/h3-4,9-18,22,31H,2,5-8,19-21,23-24H2,1H3/b27-22+/t31-,35+,36+/m0/s1
  • InChiKey: ZHNXSOCCIFDPFM-REJZOPRKSA-N  


Substructure search Similarity search

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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.5912 1
Echinococcus multilocularis synaptojanin 1 0.0007 0.0708 0.014
Echinococcus granulosus neutral sphingomyelinase 0.0007 0.0708 0.014
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.5912 1
Echinococcus multilocularis deoxyribonuclease 1 2 0.0007 0.0708 0.014
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Echinococcus multilocularis inositol polyphosphate 5 phosphatase OCRL 1 0.0007 0.0708 0.014
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.5912 1
Toxoplasma gondii exonuclease III APE 0.0037 0.5912 0.6379
Echinococcus multilocularis cpg binding protein 0.003 0.4678 0.7662
Echinococcus granulosus cpg binding protein 0.003 0.4678 0.7662
Schistosoma mansoni ap endonuclease 0.0037 0.5912 0.5867
Schistosoma mansoni cript-related 0.0007 0.0708 0.0606
Echinococcus granulosus traf and tnf receptor associated protein 0.0007 0.0708 0.014
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0708 0.1198
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0888
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.5912 0.5
Schistosoma mansoni carbon catabolite repressor protein 0.0007 0.0708 0.0606
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.5912 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.5912 1
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0007 0.0708 0.1198
Schistosoma mansoni cpg binding protein 0.003 0.4678 0.4619
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0578
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.5912 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.5912 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Echinococcus granulosus synaptojanin 1 0.0007 0.0708 0.014
Trichomonas vaginalis helicase, putative 0.0006 0.0525 0.0888
Schistosoma mansoni nocturnin 0.0007 0.0708 0.0606
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0888
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.5912 1
Schistosoma mansoni synaptojanin 0.0007 0.0708 0.0606
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0007 0.0708 0.1198
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8867 1
Schistosoma mansoni ap endonuclease 0.0037 0.5912 0.5867
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Trichomonas vaginalis Phospholipase C precursor, putative 0.0007 0.0708 0.1198
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0007 0.0708 0.014
Echinococcus granulosus inositol polyphosphate 5 phosphatase OCRL 1 0.0007 0.0708 0.014
Schistosoma mansoni ocrl type II inositol 5-phosphatase 0.0007 0.0708 0.0606
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0708 0.1198
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0578
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.5912 1
Schistosoma mansoni cpg binding protein 0.0028 0.4393 0.4331
Echinococcus multilocularis traf and tnf receptor associated protein 0.0007 0.0708 0.014
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0888
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0708 0.1198
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0007 0.0708 0.014
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.5912 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.5912 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.4393 0.708
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 0.0888
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0939 0.0444
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0007 0.0708 0.1198
Schistosoma mansoni synaptojanin 0.0007 0.0708 0.0606
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.5912 1
Schistosoma mansoni cpg binding protein 0.003 0.4678 0.4619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0888
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0007 0.0708 0.1198
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.5912 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.5912 1
Echinococcus multilocularis CCR4 NOT transcription complex subunit 6 0.0007 0.0708 0.014
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0007 0.0708 0.1198
Schistosoma mansoni neutral sphingomyelinase 0.0007 0.0708 0.0606
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.5912 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 0.0888
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.5912 1
Schistosoma mansoni hypothetical protein 0.0007 0.0708 0.0606
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.092 0.0406
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0888
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4393 0.708
Echinococcus granulosus CCR4 NOT transcription complex subunit 6 0.0007 0.0708 0.014
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0888
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0634 0.0531
Echinococcus multilocularis neutral sphingomyelinase 0.0007 0.0708 0.014
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0888
Onchocerca volvulus 0.0028 0.4393 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.5912 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 15.18 uM Cytotoxicity against human HeLa cells after 48 hrs by SRB assay ChEMBL. 23994327
IC50 (functional) = 20.06 uM Cytotoxicity against human PC3 cells after 48 hrs by SRB assay ChEMBL. 23994327

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23994327

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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