Detailed information for compound 1109565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.495 | Formula: C26H24N4O
  • H donors: 0 H acceptors: 3 LogP: 4.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)N1CCN(CC1)c1nnc(c2c1cccc2)c1ccccc1C
  • InChi: 1S/C26H24N4O/c1-19-9-5-6-12-21(19)24-22-13-7-8-14-23(22)25(28-27-24)29-15-17-30(18-16-29)26(31)20-10-3-2-4-11-20/h2-14H,15-18H2,1H3
  • InChiKey: WZEDNZDFRJGPBX-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

Species Target name Source Bibliographic reference
Homo sapiens smoothened, frizzled class receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134998 All targets in OG5_134998
Echinococcus granulosus smoothened Get druggable targets OG5_134998 All targets in OG5_134998
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 multilocularis pyruvate kinase 0.002 0.0234 0.011
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0737 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0737 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0718 0.002
Onchocerca volvulus Huntingtin homolog 0.0133 0.3061 0.8216
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0707 0.0589
Loa Loa (eye worm) hypothetical protein 0.0028 0.0417 0.0302
Brugia malayi hypothetical protein 0.0133 0.3061 0.4788
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0018 0.0188 0.0256
Loa Loa (eye worm) hypothetical protein 0.0051 0.0992 0.0896
Echinococcus granulosus frizzled 0.0018 0.0188 0.0063
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0885 0.0911
Brugia malayi glutaminase DH11.1 0.0265 0.6365 1
Schistosoma mansoni ap endonuclease 0.004 0.0737 0.0734
Loa Loa (eye worm) hypothetical protein 0.0025 0.0344 0.0226
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0737 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0132 0.3033 0.3009
Brugia malayi TAR-binding protein 0.0132 0.3033 0.4744
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0344 0.0253
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.0718 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0125 0.0158
Schistosoma mansoni inositol monophosphatase 0.0039 0.0707 0.0698
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0737 0.089
Echinococcus granulosus tar DNA binding protein 0.0132 0.3033 0.2944
Echinococcus granulosus pyruvate kinase 0.002 0.0234 0.011
Schistosoma mansoni hypothetical protein 0.0348 0.8457 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0187 0.0064
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.0718 0.9629
Loa Loa (eye worm) hypothetical protein 0.0025 0.0344 0.0226
Schistosoma mansoni hypothetical protein 0.0035 0.0591 0.0558
Schistosoma mansoni pyruvate kinase 0.002 0.0234 0.0131
Echinococcus multilocularis pyruvate kinase 0.004 0.0718 0.06
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0885 0.0769
Loa Loa (eye worm) hypothetical protein 0.0035 0.0591 0.0482
Schistosoma mansoni pyruvate kinase 0.004 0.0718 0.0711
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0885 0.0769
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0344 0.0253
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0885 0.0786
Echinococcus granulosus frizzled 4 0.0018 0.0188 0.0063
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0737 1
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0018 0.0188 0.0064
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.0718 0.381
Leishmania major pyruvate kinase 0.004 0.0718 0.9526
Loa Loa (eye worm) RNA binding protein 0.0132 0.3033 0.3009
Schistosoma mansoni inositol monophosphatase 0.0039 0.0707 0.0698
Mycobacterium ulcerans hypothetical protein 0.0025 0.0344 0.0253
Leishmania major pyruvate kinase 0.004 0.0718 0.9526
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0737 0.0633
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0885 0.0769
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0344 0.0253
Loa Loa (eye worm) hypothetical protein 0.0025 0.0344 0.0226
Brugia malayi Inositol-1 0.0039 0.0707 0.1075
Loa Loa (eye worm) pyruvate kinase 0.004 0.0718 0.0613
Mycobacterium ulcerans pyruvate kinase 0.004 0.0718 0.086
Loa Loa (eye worm) inositol-1 0.0039 0.0707 0.0602
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3033 0.349
Plasmodium vivax pyruvate kinase 2, putative 0.002 0.0234 0.0862
Echinococcus granulosus pyruvate kinase 0.004 0.0718 0.06
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0604 0.7686
Echinococcus multilocularis frizzled 10 0.0018 0.0188 0.0063
Loa Loa (eye worm) hypothetical protein 0.016 0.3725 0.3726
Schistosoma mansoni glutaminase 0.0265 0.6365 0.749
Loa Loa (eye worm) hypothetical protein 0.0018 0.0187 0.0064
Schistosoma mansoni frizzled-like receptor 0.0018 0.0188 0.0075
Schistosoma mansoni hypothetical protein 0.0348 0.8457 1
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0018 0.0188 0.0064
Plasmodium vivax pyruvate kinase, putative 0.004 0.0718 0.9661
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.0718 0.1093
Brugia malayi RNA binding protein 0.0132 0.3033 0.4744
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.0718 0.1093
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0344 0.0253
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3033 0.349
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0992 0.1524
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.0718 0.9676
Schistosoma mansoni frizzled 0.0018 0.0188 0.0075
Chlamydia trachomatis pyruvate kinase 0.004 0.0718 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0718 0.381
Echinococcus multilocularis frizzled 0.0018 0.0188 0.0063
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0707 0.9401
Onchocerca volvulus 0.0025 0.0344 0.0922
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0187 0.0439
Loa Loa (eye worm) glutaminase 2 0.0265 0.6365 0.6458
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0992 0.1524
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0737 0.0619
Loa Loa (eye worm) hypothetical protein 0.0018 0.0187 0.0064
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0885 0.0911
Echinococcus granulosus pyruvate kinase 0.004 0.0718 0.06
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0718 0.002
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0018 0.0188 0.0256
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3033 0.349
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3033 0.349
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0707 0.0589
Trichomonas vaginalis glutaminase, putative 0.0265 0.6365 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0885 0.1356
Echinococcus multilocularis frizzled 4 0.0018 0.0188 0.0063
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3033 0.349
Echinococcus multilocularis frizzled 5 0.0018 0.0188 0.0063
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0718 0.1927
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0707 0.9234
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0737 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0718 0.0613
Loa Loa (eye worm) hypothetical protein 0.0402 0.9788 1
Echinococcus multilocularis frizzled 0.0018 0.0188 0.0063
Schistosoma mansoni pyruvate kinase 0.004 0.0718 0.0711
Echinococcus granulosus pyruvate kinase 0.002 0.0234 0.011
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0707 0.0841
Echinococcus multilocularis pyruvate kinase 0.002 0.0234 0.011
Echinococcus multilocularis tar DNA binding protein 0.0132 0.3033 0.2944
Echinococcus multilocularis smoothened 0.041 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0344 0.3162
Schistosoma mansoni ap endonuclease 0.004 0.0737 0.0734
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0737 0.0619
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0737 0.0053
Echinococcus granulosus geminin 0.0348 0.8457 0.8437
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0344 0.0253
Plasmodium falciparum pyruvate kinase 2 0.002 0.0234 0.0862
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0344 0.3162
Plasmodium falciparum pyruvate kinase 0.004 0.0718 0.9661
Echinococcus granulosus frizzled 5 0.0018 0.0188 0.0063
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0737 0.5
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0344 0.0502
Loa Loa (eye worm) glutaminase 0.0265 0.6365 0.6458
Onchocerca volvulus 0.016 0.3725 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0718 0.1927
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0885 0.0911
Loa Loa (eye worm) hypothetical protein 0.0133 0.3061 0.3038
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0707 0.9234
Echinococcus granulosus pyruvate kinase 0.002 0.0234 0.011
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0737 0.0053
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0344 0.0502
Echinococcus multilocularis pyruvate kinase 0.0031 0.0509 0.0388
Echinococcus multilocularis geminin 0.0348 0.8457 0.8437
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.0417 0.1879
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0885 0.0769
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0344 0.0253
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0737 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0718 0.0613
Brugia malayi hypothetical protein 0.016 0.3725 0.5836
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0737 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0992 0.0896
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0125 0.0158
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0737 1
Echinococcus multilocularis pyruvate kinase 0.002 0.0234 0.011
Loa Loa (eye worm) hypothetical protein 0.0018 0.0187 0.0064
Loa Loa (eye worm) TAR-binding protein 0.0132 0.3033 0.3009
Loa Loa (eye worm) hypothetical protein 0.0018 0.0187 0.0064
Toxoplasma gondii exonuclease III APE 0.004 0.0737 1
Onchocerca volvulus Huntingtin homolog 0.0133 0.3061 0.8216
Echinococcus granulosus frizzled 0.0018 0.0188 0.0063
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0718 0.1927
Giardia lamblia Pyruvate kinase 0.004 0.0718 0.9629
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0344 0.0502
Schistosoma mansoni frizzled-like receptor 0.0018 0.0188 0.0075
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0718 0.381
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.0417 0.0302
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.0737 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0604 0.6945
Loa Loa (eye worm) hypothetical protein 0.004 0.0718 0.0613
Echinococcus multilocularis pyruvate kinase 0.004 0.0718 0.06
Echinococcus granulosus frizzled 0.0018 0.0188 0.0063
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0344 0.0253
Brugia malayi RNA recognition motif domain containing protein 0.0132 0.3033 0.4744
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0737 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0591 0.0892
Trypanosoma brucei pyruvate kinase 1 0.004 0.0718 0.381
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0737 0.1122
Loa Loa (eye worm) hypothetical protein 0.0133 0.3061 0.3038
Mycobacterium ulcerans glutaminase 0.0265 0.6365 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of human SMO expressed in HEPM cells ChEMBL. 20493695
Inhibition (ADMET) < 10 % Inhibition of human CYP3A4 at 3 uM by HPLC-MS ChEMBL. 20493695
Inhibition (ADMET) = 24 % Inhibition of human CYP2D6 at 3 uM by HPLC-MS ChEMBL. 20493695

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.