Detailed information for compound 1023595

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.514 | Formula: C25H27N5O3
  • H donors: 2 H acceptors: 4 LogP: 3.67 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(=O)c1cnc(nc1C)NC1CCN(CC1)C(=O)Nc1ccccc1
  • InChi: 1S/C25H27N5O3/c1-17-21(23(31)20-10-6-7-11-22(20)33-2)16-26-24(27-17)28-19-12-14-30(15-13-19)25(32)29-18-8-4-3-5-9-18/h3-11,16,19H,12-15H2,1-2H3,(H,29,32)(H,26,27,28)
  • InChiKey: IIZLZDGFYHHZIT-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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0674 0.0674
Echinococcus multilocularis survival motor neuron protein 1 0.0495 0.6759 0.6759
Brugia malayi hypothetical protein 0.0495 0.6759 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0674 0.0674
Schistosoma mansoni microtubule-associated protein tau 0.0725 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.037 0.1355
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0278 0.0411
Brugia malayi Pre-SET motif family protein 0.0434 0.5896 0.8723
Trichomonas vaginalis esterase, putative 0.0037 0.0322 0.0478
Schistosoma mansoni hypothetical protein 0.0034 0.0278 0.0278
Echinococcus granulosus GPCR family 2 0.0034 0.0278 0.0278
Echinococcus multilocularis protein quaking 0.0031 0.0229 0.0229
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0674 0.0674
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0278 0.0278
Brugia malayi beta-lactamase family protein 0.0037 0.0322 0.0476
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.1532 0.2267
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0322 0.0935
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0322 0.0476
Schistosoma mansoni hypothetical protein 0.0034 0.0278 0.0278
Toxoplasma gondii aldehyde dehydrogenase 0.0259 0.3444 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.037 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0259 0.3444 0.3444
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0322 0.871
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0322 0.871
Schistosoma mansoni hypothetical protein 0.0034 0.0278 0.0278
Mycobacterium ulcerans aldehyde dehydrogenase 0.0259 0.3444 1
Brugia malayi beta-lactamase 0.0037 0.0322 0.0476
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0278 0.0411
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0642 0.0642
Loa Loa (eye worm) hypothetical protein 0.0266 0.3547 0.5247
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0322 0.0322
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.1311 0.1939
Mycobacterium ulcerans aldehyde dehydrogenase 0.0259 0.3444 1
Schistosoma mansoni hypothetical protein 0.0034 0.0278 0.0278
Trichomonas vaginalis set domain proteins, putative 0.0493 0.6739 1
Onchocerca volvulus 0.0101 0.1219 0.1809
Loa Loa (eye worm) hypothetical protein 0.0037 0.0322 0.0476
Mycobacterium tuberculosis Conserved protein 0.0037 0.0322 0.0935
Echinococcus granulosus geminin 0.0355 0.4787 0.4787
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0041 0.037 1
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.037 0.0549
Mycobacterium ulcerans lipase LipD 0.0037 0.0322 0.0935
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0041 0.037 1
Onchocerca volvulus Huntingtin homolog 0.0266 0.3547 0.5263
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0278 0.0278
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0041 0.037 0.0547
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.037 0.0549
Schistosoma mansoni aldehyde dehydrogenase 0.0259 0.3444 0.3444
Schistosoma mansoni survival motor neuron protein 0.0101 0.1219 0.1219
Echinococcus granulosus protein quaking 0.0031 0.0229 0.0229
Schistosoma mansoni aldehyde dehydrogenase 0.0259 0.3444 0.3444
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0041 0.037 0.1073
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0041 0.037 0.037
Loa Loa (eye worm) hypothetical protein 0.0073 0.0833 0.1232
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0322 0.0935
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0259 0.3444 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.023 0.034
Mycobacterium ulcerans hypothetical protein 0.0037 0.0322 0.0935
Onchocerca volvulus 0.0062 0.0674 0.1
Onchocerca volvulus Huntingtin homolog 0.0266 0.3547 0.5263
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0434 0.5896 0.8723
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0322 0.0322
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0674 0.1957
Echinococcus granulosus hypothetical protein 0.0031 0.0229 0.0229
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0322 0.871
Loa Loa (eye worm) hypothetical protein 0.0266 0.3547 0.5247
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.1311 0.1939
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0278 0.0278
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0322 0.0935
Treponema pallidum exodeoxyribonuclease (exoA) 0.0041 0.037 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0322 0.0478
Brugia malayi hypothetical protein 0.0031 0.023 0.034
Schistosoma mansoni hypothetical protein 0.0101 0.1219 0.1219
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.0674 0.0674
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0322 0.0935
Echinococcus multilocularis microtubule associated protein 2 0.0725 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0259 0.3444 0.3444
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0322 0.0322
Brugia malayi exodeoxyribonuclease III family protein 0.0041 0.037 0.0547
Loa Loa (eye worm) hypothetical protein 0.0107 0.1311 0.1939
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0041 0.037 1
Toxoplasma gondii ABC1 family protein 0.0037 0.0322 0.0935
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0322 0.0478
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0041 0.037 0.037
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0041 0.037 0.1073
Schistosoma mansoni ap endonuclease 0.0041 0.037 0.037
Brugia malayi MH2 domain containing protein 0.0123 0.1532 0.2267
Loa Loa (eye worm) tumor suppressor 0.0361 0.4883 0.7223
Plasmodium vivax SET domain protein, putative 0.0062 0.0674 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0322 0.0478
Mycobacterium tuberculosis Conserved protein 0.0037 0.0322 0.0935
Schistosoma mansoni hypothetical protein 0.0031 0.0229 0.0229
Schistosoma mansoni hypothetical protein 0.0355 0.4787 0.4787
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0322 0.0476
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0674 0.0674
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0322 0.0478
Onchocerca volvulus 0.0037 0.0322 0.0478
Loa Loa (eye worm) hypothetical protein 0.0037 0.0322 0.0476
Onchocerca volvulus 0.0493 0.6739 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0101 0.1219 0.1804
Loa Loa (eye worm) hypothetical protein 0.0037 0.0322 0.0476
Mycobacterium leprae Probable lipase LipE 0.0037 0.0322 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0833 0.1232
Echinococcus multilocularis geminin 0.0355 0.4787 0.4787
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0278 0.0278
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.0674 0.0674
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0062 0.0674 0.0674
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0322 0.0935
Leishmania major hypothetical protein, conserved 0.0037 0.0322 0.0935
Brugia malayi hypothetical protein 0.0266 0.3547 0.5247
Brugia malayi beta-lactamase family protein 0.0037 0.0322 0.0476
Onchocerca volvulus 0.0037 0.0322 0.0478
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0041 0.037 0.1073
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0322 0.0935
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0278 0.0411
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0322 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0278 0.0411
Loa Loa (eye worm) hypothetical protein 0.0037 0.0322 0.0476
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0322 0.0935
Schistosoma mansoni ap endonuclease 0.0041 0.037 0.037
Echinococcus granulosus survival motor neuron protein 1 0.0495 0.6759 0.6759
Loa Loa (eye worm) beta-lactamase 0.0037 0.0322 0.0476
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0259 0.3444 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0322 0.0935
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0041 0.037 1
Echinococcus multilocularis GPCR, family 2 0.0034 0.0278 0.0278
Schistosoma mansoni hypothetical protein 0.0355 0.4787 0.4787
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.1532 0.2267
Loa Loa (eye worm) hypothetical protein 0.0495 0.6759 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0674 0.0997
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.1311 0.1939
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0237 0.3138 0.9111
Brugia malayi tumor suppressor. 0.0361 0.4883 0.7223
Brugia malayi Temporarily assigned gene name protein 44 0.0031 0.023 0.034
Brugia malayi Pre-SET motif family protein 0.0062 0.0674 0.0997
Schistosoma mansoni hypothetical protein 0.0073 0.0833 0.0833
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0041 0.037 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0322 0.0322
Toxoplasma gondii exonuclease III APE 0.0041 0.037 0.1073
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0322 0.0478
Schistosoma mansoni hypothetical protein 0.0031 0.0229 0.0229
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0322 0.0935
Onchocerca volvulus 0.0037 0.0322 0.0478
Mycobacterium tuberculosis Conserved protein 0.0037 0.0322 0.0935
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0041 0.037 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0259 0.3444 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0322 0.0476
Mycobacterium ulcerans beta-lactamase 0.0037 0.0322 0.0935
Loa Loa (eye worm) hypothetical protein 0.0037 0.0322 0.0476

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antitrypanosomal activity against Trypanosoma brucei brucei in nonCNS acute HAT mouse model assessed as cure rate ChEMBL. 21507639
IC50 (functional) = 1.6 uM Antitrypanosomal activity against Trypanosoma brucei brucei ChEMBL. 21507639

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 21507639

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.