Detailed information for compound 1052673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.502 | Formula: C22H32N2O2
  • H donors: 1 H acceptors: 1 LogP: 5.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1ccc(cc1)c1occ(n1)CNC1CC(C)CC(C1)(C)C
  • InChi: 1S/C22H32N2O2/c1-5-10-25-20-8-6-17(7-9-20)21-24-19(15-26-21)14-23-18-11-16(2)12-22(3,4)13-18/h6-9,15-16,18,23H,5,10-14H2,1-4H3
  • InChiKey: NWWLEGSOAAAZMQ-UHFFFAOYSA-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
Schistosoma mansoni ran 0.0021 0.0006 0.011
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0004 0.0068
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0015 0.0029
Schistosoma mansoni hypothetical protein 0.0072 0.0066 0.1137
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1589 0.1826 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0036 0.0036
Entamoeba histolytica hypothetical protein 0.0072 0.0066 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0004 0.0068
Loa Loa (eye worm) hypothetical protein 0.008 0.0075 0.0075
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.863 1 1
Trichomonas vaginalis rotamase, putative 0.0034 0.0021 1
Leishmania major DNA polymerase eta, putative 0.0045 0.0033 0.0075
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.0043 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0009 0.2968
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0033 0.002 0.004
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0009 0.2968
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.0075 1
Trichomonas vaginalis rotamase, putative 0.0033 0.002 0.9448
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0021 0.0021
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0066 0.0359
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.0075 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0006 0.011
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0006 0.0006
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0004 0.0022
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0015 0.1576
Brugia malayi RNA, U transporter 1 0.0082 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0034 0.0021 0.037
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0009 0.2968
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0011 0.0948
Schistosoma mansoni hypothetical protein 0.0512 0.0576 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.0043 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.0036 0.062
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.0014 0.137
Brugia malayi hypothetical protein 0.0122 0.0123 0.0123
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.0075 0.5
Echinococcus multilocularis geminin 0.0512 0.0576 0.3156
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.0075 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.0075 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0014 0.137
Brugia malayi hypothetical protein 0.0072 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0034 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.005 0.004 0.004
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.008 0.0075 1
Echinococcus granulosus snurportin 1 0.0309 0.034 0.5901
Loa Loa (eye worm) hypothetical protein 0.0122 0.0123 0.0123
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0033 0.002 0.004
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.008 0.0075 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0004 0.0016
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0004 0.0068
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.3391 0.3918 1
Toxoplasma gondii hypothetical protein 0.0028 0.0014 0.137
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0004 0.007
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0011 0.0948
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0004 0.0481
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0034 0.0021 0.0021
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0006 0.0006
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.008 0.0075 0.041
Entamoeba histolytica hypothetical protein 0.0072 0.0066 1
Echinococcus multilocularis expressed protein 0.0034 0.0021 0.0112
Toxoplasma gondii peptidylprolyl isomerase 0.0033 0.002 0.2198
Loa Loa (eye worm) hypothetical protein 0.0029 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.863 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.0033 0.0033
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0004 0.003
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0043 0.4744
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0011 0.0948
Leishmania major malonyl-coa decarboxylase-like protein 0.3391 0.3918 1
Echinococcus granulosus dna polymerase eta 0.0045 0.0033 0.0579
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.3391 0.3918 1
Schistosoma mansoni hypothetical protein 0.0512 0.0576 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0011 0.0011
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0011 0.0948
Echinococcus multilocularis snurportin 1 0.0309 0.034 0.1863
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0006 0.0324
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0004 0.007
Schistosoma mansoni DNA polymerase eta 0.0045 0.0033 0.0579
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.0018 0.0036
Echinococcus multilocularis dna polymerase eta 0.0045 0.0033 0.0183
Loa Loa (eye worm) hypothetical protein 0.0228 0.0247 0.0247
Schistosoma mansoni peptidase Clp (S14 family) 0.008 0.0075 0.1299
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0066 0.1137
Schistosoma mansoni rotamase 0.0034 0.0021 0.0356
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0006 0.0035
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0043 0.0234
Entamoeba histolytica hypothetical protein 0.0072 0.0066 1
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.0247 0.4282
Schistosoma mansoni ran 0.0021 0.0006 0.011
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0004 0.0022
Schistosoma mansoni importin beta-1 0.0029 0.0015 0.0264
Brugia malayi Importin beta-1 subunit 0.0029 0.0015 0.0015
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0034 0.0021 0.0021
Onchocerca volvulus Huntingtin homolog 0.0122 0.0123 1
Leishmania major DNA polymerase eta, putative 0.0031 0.0018 0.0036
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0006 0.0006
Schistosoma mansoni ap endonuclease 0.0019 0.0004 0.007
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.008 0.0075 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.0015 0.0264
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.0247 0.1352
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0033 0.002 0.2545
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0011 0.0017
Leishmania major importin beta-1 subunit, putative 0.0023 0.0009 0.0013
Plasmodium falciparum importin beta, putative 0.0029 0.0015 0.1576
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0011 0.0017
Leishmania major hypothetical protein, conserved 0.0025 0.0011 0.0017
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0004 0.0004
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0004 0.0004
Schistosoma mansoni ap endonuclease 0.0019 0.0004 0.007
Plasmodium vivax importin-beta 2, putative 0.0029 0.0015 0.1576
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0011 0.0017
Schistosoma mansoni hypothetical protein 0.0309 0.034 0.5901
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0015 0.0029
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.004 0.004
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0004 0.0004
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0033 0.002 0.004
Brugia malayi Probable ClpP-like protease 0.008 0.0075 0.0075
Brugia malayi hypothetical protein 0.0025 0.0011 0.0011
Leishmania major GTP-binding protein, putative 0.0021 0.0006 0.0006
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0066 0.1137
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0004 0.007
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0015 0.0083
Entamoeba histolytica hypothetical protein 0.0023 0.0009 0.0799
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0004 0.0019
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0006 0.0006
Echinococcus granulosus expressed protein 0.0034 0.0021 0.0356
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.0033 0.0075
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.0075 1
Onchocerca volvulus Huntingtin homolog 0.0122 0.0123 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0006 0.0006
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.008 0.0075 0.0071
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0014 0.137
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0021 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.0018 0.1969
Echinococcus granulosus dna polymerase kappa 0.0019 0.0004 0.0068
Echinococcus granulosus geminin 0.0512 0.0576 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0004 0.0004
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0309 0.034 0.034
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0043 0.0741
Trichomonas vaginalis ran, putative 0.0021 0.0006 0.1453
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.3391 0.3918 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0006 0.0324
Loa Loa (eye worm) hypothetical protein 0.0045 0.0033 0.0033
Brugia malayi hypothetical protein 0.0228 0.0247 0.0247
Entamoeba histolytica Ran family GTPase 0.0021 0.0006 0.0391
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.008 0.0075 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.004 0.004
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.008 0.0075 0.1299
Schistosoma mansoni hypothetical protein 0.0047 0.0036 0.062
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0004 0.0022
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0009 0.0013
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.004 0.004
Trypanosoma brucei DNA polymerase eta, putative 0.0045 0.0033 0.0075
Loa Loa (eye worm) hypothetical protein 0.0122 0.0123 0.0123
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0033 0.002 0.004
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0006 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0006 0.0324
Entamoeba histolytica hypothetical protein 0.0072 0.0066 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.37 ug/ml DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro ChEMBL. No reference
IC50 < 3.13 ug/ml DNDI: Cytotoxicity against L929 mouse fibroblasts, 72 hour. ChEMBL. No reference
IC50 = 15.88 ug/ml DNDI: Cytotoxicity against L929 mouse fibroblasts, CYTO-SP, 24 hour ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23
Trypanosoma brucei gambiense
Trypanosoma brucei 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.

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