Detailed information for compound 1180284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.208 | Formula: C32H50ClN3O7
  • H donors: 5 H acceptors: 6 LogP: 2.53 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)/C=C/C(=O)O.CNC[C@@H](NC(=O)N1CCC[C@H](C1)[C@](c1cccc(c1)Cl)(CCCCOC)O)CC1CCCCC1
  • InChi: 1S/C28H46ClN3O3.C4H4O4/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23;5-3(6)1-2-4(7)8/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-,26+,28-;/m1./s1
  • InChiKey: KVEOGNJTFDWMRQ-JBNHCFSZSA-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
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0542 0.0602
Schistosoma mansoni cript-related 0.0004 0.0071 0.0071
Echinococcus multilocularis cpg binding protein 0.003 0.4688 0.4725
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0052 0.8728 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0007 0.0693 0.0719
Entamoeba histolytica endonuclease/exonuclease/phosphatase domain containing protein 0.0004 0.0071 0.0081
Entamoeba histolytica inositol polyphosphate 5-phosphatase, putative 0.0004 0.0071 0.0081
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.9842 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0651 0.0594
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0007 0.0693 0.0719
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.9842 1
Schistosoma mansoni immunophilin 0.0045 0.7446 0.7446
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.9842 0.9842
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.268 0.3014
Loa Loa (eye worm) hypothetical protein 0.0045 0.7446 0.8519
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0693 0.0775
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.268 0.2172
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0045 0.7446 0.7548
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0956 0.0905
Echinococcus multilocularis 0.0007 0.0693 0.0637
Trichomonas vaginalis fk506-binding protein, putative 0.0007 0.0693 0.0775
Trichomonas vaginalis Phospholipase C precursor, putative 0.0004 0.0071 0.0061
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.268 0.3014
Brugia malayi CXXC zinc finger family protein 0.0028 0.4403 0.5004
Loa Loa (eye worm) hypothetical protein 0.0007 0.0693 0.0719
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0651 0.0594
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0081
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.8728 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0693 0.0775
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0936 0.0999
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0651 0.0594
Leishmania major fk506-binding protein 1-like protein 0.0052 0.8728 0.8861
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0542 0.0602
Schistosoma mansoni neutral sphingomyelinase 0.0004 0.0071 0.0071
Onchocerca volvulus 0.0007 0.0693 0.1436
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.268 0.267
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0007 0.0693 0.0719
Plasmodium falciparum DNase I-like protein, putative 0.0004 0.0071 0.0081
Trichomonas vaginalis fk506 binding protein, putative 0.0007 0.0693 0.0775
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0956 0.0905
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0542 0.0602
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0007 0.0693 0.0794
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0007 0.0693 0.0719
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0004 0.0071 0.0061
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0956 0.1022
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0007 0.0693 0.0719
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.8728 1
Schistosoma mansoni nocturnin 0.0004 0.0071 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Schistosoma mansoni synaptojanin 0.0004 0.0071 0.0071
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0007 0.0693 0.0637
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0052 0.8728 0.8783
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0542 0.0602
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0542 0.0602
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.268 0.3071
Schistosoma mansoni cpg binding protein 0.003 0.4688 0.4688
Plasmodium falciparum exodeoxyribonuclease III, putative 0.0004 0.0071 0.0081
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0007 0.0693 0.0719
Schistosoma mansoni cpg binding protein 0.003 0.4688 0.4688
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.9842 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.268 0.267
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.9842 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0052 0.8728 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.268 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.9842 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.268 0.3014
Schistosoma mansoni ocrl type II inositol 5-phosphatase 0.0004 0.0071 0.0071
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.268 0.3014
Schistosoma mansoni ap endonuclease 0.0018 0.268 0.268
Trichomonas vaginalis immunophilin, putative 0.0052 0.8728 1
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0081
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0542 0.0602
Schistosoma mansoni immunophilin 0.0052 0.8728 0.8728
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0007 0.0693 0.0637
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0007 0.0693 0.0794
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0007 0.0693 0.0637
Loa Loa (eye worm) FKBP5 protein 0.0052 0.8728 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0007 0.0693 0.0719
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0045 0.7446 0.7548
Schistosoma mansoni cpg binding protein 0.0028 0.4403 0.4403
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0081
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0052 0.8728 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.8728 1
Entamoeba histolytica inositol polyphosphate-5-phosphatase, putative 0.0004 0.0071 0.0081
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.268 0.3056
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.268 0.3071
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.268 0.3014
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0542 0.0602
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0542 0.0602
Plasmodium falciparum carbon catabolite repressor protein 4, putative 0.0004 0.0071 0.0081
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0007 0.0693 0.0719
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0007 0.0693 0.0637
Schistosoma mansoni synaptojanin 0.0004 0.0071 0.0071
Echinococcus multilocularis fk506 binding protein 0.0052 0.8728 0.8861
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0007 0.0693 0.0719
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0004 0.0071 0.0061
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.8728 1
Schistosoma mansoni hypothetical protein 0.0004 0.0071 0.0071
Trichomonas vaginalis fk506-binding protein, putative 0.0007 0.0693 0.0775
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0007 0.0693 0.0719
Toxoplasma gondii exonuclease III APE 0.0018 0.268 0.267
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0052 0.8728 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0052 0.8728 1
Trypanosoma brucei hypothetical protein, conserved 0.0007 0.0693 0.0719
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0007 0.0693 0.0719
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.9842 1
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0007 0.0693 0.0719
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0007 0.0693 0.0719
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0007 0.0693 0.0637
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0007 0.0693 0.0637
Echinococcus granulosus cpg binding protein 0.003 0.4688 0.4725
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0052 0.8728 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0052 0.8728 0.8861
Schistosoma mansoni carbon catabolite repressor protein 0.0004 0.0071 0.0071
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0052 0.8728 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type (slyD) 0.0007 0.0693 0.0719
Entamoeba histolytica endonuclease/exonuclease/phosphatase domain containing protein 0.0004 0.0071 0.0081
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0651 0.0651
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0007 0.0693 0.0719
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0052 0.8728 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Plasmodium falciparum endonuclease/exonuclease/phosphatase family protein, putative 0.0004 0.0071 0.0081
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0004 0.0071 0.0061
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0007 0.0693 0.5
Schistosoma mansoni fk506 binding protein 0.0007 0.0693 0.0693
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0007 0.0693 0.0719
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4403 0.5004
Onchocerca volvulus 0.0028 0.4403 1
Trichomonas vaginalis helicase, putative 0.0006 0.0542 0.0602
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.9842 0.9842
Giardia lamblia Hypothetical protein 0.0007 0.0693 0.0719
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.268 0.3014
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0052 0.8728 0.8861
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8869 0.9004
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0052 0.8728 1
Schistosoma mansoni ap endonuclease 0.0018 0.268 0.268
Plasmodium falciparum carbon catabolite repressor protein 4, putative 0.0004 0.0071 0.0081
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0007 0.0693 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0052 0.8728 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0052 0.8728 1
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0081
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0007 0.0693 0.0637
Entamoeba histolytica sphingomyelinase C precursor, putative 0.0004 0.0071 0.0081
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.9842 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.268 0.267
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0004 0.0071 0.0061
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.268 0.3056
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0071 0.0061
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0081
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.268 0.3014
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0007 0.0693 0.0719
Onchocerca volvulus 0.0007 0.0693 0.1436
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0071 0.0061
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0127 0.0127
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0052 0.8728 0.8728
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0081
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0071 0.0061
Leishmania major peptidylprolyl isomerase-like protein 0.0052 0.8728 0.8861
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0542 0.0602
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0651 0.0594
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0007 0.0693 0.0637
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0007 0.0693 0.0719
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0052 0.8728 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0007 0.0693 0.0719
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.268 0.267
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0007 0.0693 0.0794
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.268 0.3014
Echinococcus granulosus FK506 binding protein 2 0.0007 0.0693 0.0637
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0007 0.0693 0.0637
Schistosoma mansoni hypothetical protein 0.0007 0.0693 0.0693
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0007 0.0693 0.0637
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0052 0.8728 0.8861
Trichomonas vaginalis fk506-binding protein, putative 0.0052 0.8728 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.8728 1
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0004 0.0071 0.0061
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.8728 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.9842 1
Schistosoma mansoni immunophilin 0.0052 0.8728 0.8728

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 30 uM Inhibition of human ERG by patch clamp assay ChEMBL. 19457666

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.