Detailed information for compound 110514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.423 | Formula: C22H22N2O
  • H donors: 0 H acceptors: 0 LogP: 5.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)/C=N/N(Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C22H22N2O/c1-25-22-14-8-13-21(15-22)16-23-24(17-19-9-4-2-5-10-19)18-20-11-6-3-7-12-20/h2-16H,17-18H2,1H3/b23-16+
  • InChiKey: FYQWRIKOSBGXFW-XQNSMLJCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucose-6-phosphatase, catalytic subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glucose-6-phosphatase Get druggable targets OG5_134961 All targets in OG5_134961
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_134961 All targets in OG5_134961
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_134961 All targets in OG5_134961
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 hypothetical protein 0.0097 0.2368 0.2368
Echinococcus multilocularis muscleblind protein 1 0.0157 0.416 0.435
Loa Loa (eye worm) hypothetical protein 0.0024 0.0197 0.0473
Toxoplasma gondii exonuclease III APE 0.0061 0.1287 0.8079
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0061 0.1287 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1332 0.1332
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.069 0.5351
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0064 0.1368 0.1431
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0197 0.1513
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0173 0.0269
Loa Loa (eye worm) hypothetical protein 0.0157 0.416 1
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.1593 1
Schistosoma mansoni alpha tubulin 0.0018 0.0002 0.0002
Entamoeba histolytica hypothetical protein 0.0036 0.0538 0.4172
Schistosoma mansoni hypothetical protein 0.0178 0.4791 0.4791
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0197 0.1513
Schistosoma mansoni hypothetical protein 0.0022 0.0113 0.0113
Entamoeba histolytica hypothetical protein 0.0036 0.0538 0.4172
Entamoeba histolytica hypothetical protein 0.0036 0.0538 0.4172
Schistosoma mansoni alpha tubulin 0.0018 0.0002 0.0002
Echinococcus multilocularis geminin 0.0178 0.4791 0.501
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0061 0.1287 0.1346
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0197 0.1222
Echinococcus granulosus tubulin alpha 3 chain 0.0018 0.0002 0.0003
Leishmania major hypothetical protein, conserved 0.0024 0.0197 0.1222
Entamoeba histolytica hypothetical protein 0.0036 0.0538 0.4172
Schistosoma mansoni tubulin subunit alpha 0.0018 0.0002 0.0002
Loa Loa (eye worm) alpha-tubulin 0.0018 0.0002 0.0005
Echinococcus multilocularis zinc finger protein 0.0021 0.0079 0.0083
Loa Loa (eye worm) MBCTL1 0.0064 0.1368 0.3289
Plasmodium falciparum basic transcription factor 3b, putative 0.0041 0.069 0.5351
Echinococcus multilocularis tubulin alpha chain 0.0018 0.0002 0.0002
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0061 0.1287 1
Echinococcus multilocularis tubulin alpha chain 0.0018 0.0002 0.0002
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0061 0.1287 1
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0113 0.0271
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1593 1
Loa Loa (eye worm) tubulin alpha chain 0.0018 0.0002 0.0005
Plasmodium vivax basic transcription factor 3b, putative 0.0041 0.069 0.5351
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0061 0.1287 1
Echinococcus multilocularis conserved hypothetical protein 0.0337 0.9563 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0018 0.0002 0.0002
Echinococcus granulosus tubulin alpha 3 chain 0.0018 0.0002 0.0003
Brugia malayi TAR-binding protein 0.0062 0.1332 0.3199
Brugia malayi mbt repeat family protein 0.0056 0.1137 0.2728
Schistosoma mansoni alpha tubulin 0.0018 0.0002 0.0002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2232 0.2232
Echinococcus granulosus muscleblind protein 0.0157 0.416 0.6476
Schistosoma mansoni transcription factor btf3 0.0041 0.069 0.069
Onchocerca volvulus 0.0056 0.1137 0.5
Echinococcus multilocularis peroxisome assembly protein 26 0.0018 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0036 0.0538 0.0538
Echinococcus granulosus Tubulin alpha 1 chain 0.0018 0.0002 0.0003
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0953 0.2286
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0097 0.2368 0.3686
Echinococcus granulosus tubulin alpha 1C chain 0.0018 0.0002 0.0003
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0061 0.1287 0.8079
Echinococcus multilocularis tubulin alpha 3 chain 0.0018 0.0002 0.0002
Loa Loa (eye worm) mbt repeat family protein 0.0056 0.1137 0.2732
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0097 0.2368 0.2476
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.1593 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1332 0.1332
Brugia malayi exodeoxyribonuclease III family protein 0.0061 0.1287 0.3091
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0064 0.1368 0.213
Loa Loa (eye worm) hypothetical protein 0.004 0.067 0.1611
Schistosoma mansoni hypothetical protein 0.0034 0.0482 0.0482
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1593 1
Echinococcus granulosus alpha tubulin 0.0018 0.0002 0.0003
Toxoplasma gondii NAC domain-containing protein 0.0041 0.069 0.4323
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0538 0.0838
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2232 0.2334
Echinococcus granulosus tubulin alpha chain 0.0018 0.0002 0.0003
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0064 0.1368 0.3285
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.2232 0.5364
Schistosoma mansoni ap endonuclease 0.0061 0.1287 0.1287
Echinococcus granulosus transcription factor btf3 0.0041 0.069 0.1074
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1332 0.1332
Loa Loa (eye worm) alpha-tubulin 0.0018 0.0002 0.0005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2232 0.2334
Echinococcus multilocularis tubulin alpha 1C chain 0.0018 0.0002 0.0002
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0061 0.1287 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0953 0.229
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0056 0.1137 0.1137
Schistosoma mansoni tubulin subunit alpha 0.0018 0.0002 0.0002
Brugia malayi hypothetical protein 0.0036 0.0538 0.129
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.1137 0.1137
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0197 0.1513
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1332 0.3199
Schistosoma mansoni apoptosis regulator bax 0.0097 0.2368 0.2368
Echinococcus multilocularis Tubulin alpha 1 chain 0.0018 0.0002 0.0002
Echinococcus granulosus tubulin alpha chain 0.0018 0.0002 0.0003
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.1137 0.1137
Echinococcus multilocularis muscleblind protein 0.0157 0.416 0.435
Schistosoma mansoni hypothetical protein 0.0097 0.2368 0.2368
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0197 0.1513
Brugia malayi Bromodomain containing protein 0.004 0.0668 0.1601
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.1593 0.248
Echinococcus granulosus tubulin alpha chain 0.0018 0.0002 0.0003
Echinococcus multilocularis tubulin alpha chain 0.0018 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0064 0.1368 0.3289
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0538 0.0563
Echinococcus granulosus tar DNA binding protein 0.0062 0.1332 0.2074
Echinococcus multilocularis SAM and MBT domain containing protein 0.0056 0.1137 0.1188
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0097 0.2368 0.2368
Leishmania major basic transcription factor 3a, putative 0.0041 0.069 0.4323
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.069 0.5351
Echinococcus multilocularis polycomb protein SCMH1 0.0056 0.1137 0.1188
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1593 0.1593
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1332 0.1332
Loa Loa (eye worm) tubulin alpha-2 chain 0.0018 0.0002 0.0005
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2232 0.3474
Loa Loa (eye worm) hypothetical protein 0.0045 0.0805 0.1934
Schistosoma mansoni bromodomain containing protein 0.0066 0.1453 0.1453
Entamoeba histolytica hypothetical protein 0.0041 0.069 0.5351
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0097 0.2368 0.2476
Loa Loa (eye worm) ICD-1 protein 0.0041 0.069 0.1658
Echinococcus granulosus tubulin subunit TubB 0.0018 0.0002 0.0003
Schistosoma mansoni zinc finger protein 0.0021 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0034 0.0482 0.1158
Echinococcus granulosus polycomb protein SCMH1 0.0056 0.1137 0.1769
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.1341 0.1402
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0097 0.2368 0.5689
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0232 0.6423 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1332 0.1332
Schistosoma mansoni myelin transcription factor 1 myt1 0.0064 0.1368 0.1368
Treponema pallidum exodeoxyribonuclease (exoA) 0.0061 0.1287 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1593 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.1341 0.2087
Brugia malayi Muscleblind-like protein 0.0157 0.416 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0018 0.0002 0.0003
Echinococcus granulosus histone acetyltransferase MYST2 0.0064 0.1368 0.213
Trichomonas vaginalis ap endonuclease, putative 0.0061 0.1287 1
Brugia malayi Bromodomain containing protein 0.0079 0.1822 0.4376
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0097 0.2368 0.3686
Echinococcus granulosus tubulin alpha chain 0.0018 0.0002 0.0003
Echinococcus multilocularis tubulin alpha 3 chain 0.0018 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0018 0.0002 0.0005
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1593 0.1593
Brugia malayi mbt repeat family protein 0.0056 0.1137 0.2728
Brugia malayi RNA binding protein 0.0062 0.1332 0.3199
Echinococcus multilocularis histone acetyltransferase MYST2 0.0064 0.1368 0.1431
Echinococcus multilocularis Tubulin alpha 1 chain 0.0018 0.0002 0.0002
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1332 0.1393
Loa Loa (eye worm) hypothetical protein 0.0097 0.2368 0.5692
Echinococcus granulosus geminin 0.0178 0.4791 0.7459
Schistosoma mansoni hypothetical protein 0.0178 0.4791 0.4791
Schistosoma mansoni tubulin subunit alpha 0.0018 0.0002 0.0002
Echinococcus multilocularis conserved hypothetical protein 0.0337 0.9563 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1332 0.3203
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0593 0.0924
Entamoeba histolytica transcription factor BTF3, putative 0.0041 0.069 0.5351
Echinococcus granulosus peroxisome assembly protein 26 0.0018 0.0002 0.0003
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0197 0.1513
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0538 0.0538
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0061 0.1287 0.2004
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0197 0.1513
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1332 0.3203
Echinococcus granulosus zinc finger protein 0.0021 0.0079 0.0123
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0061 0.1287 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0745 0.179
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0173 0.018
Echinococcus multilocularis tubulin alpha chain 0.0018 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0074 0.1687 0.4056
Loa Loa (eye worm) RNA binding protein 0.0062 0.1332 0.3203
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0019 0.0046
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2232 0.2232
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.1593 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2232 0.3474
Loa Loa (eye worm) hypothetical protein 0.0157 0.416 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1137 0.2732
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0056 0.1137 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.2232 0.5362
Echinococcus granulosus SAM and MBT domain containing protein 0.0056 0.1137 0.1769
Echinococcus granulosus tubulin alpha chain 0.0018 0.0002 0.0003
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.1593 0.1666
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0232 0.6423 0.6717
Schistosoma mansoni hypothetical protein 0.0097 0.2368 0.2368
Trypanosoma brucei transcription factor BTF3, putative 0.0041 0.069 0.5351
Echinococcus multilocularis tubulin alpha chain 0.0018 0.0002 0.0002
Echinococcus multilocularis hypothetical protein 0.0018 0.0002 0.0002
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0061 0.1287 0.3095
Loa Loa (eye worm) hypothetical protein 0.005 0.0953 0.229
Echinococcus granulosus Tubulin alpha 1 chain 0.0018 0.0002 0.0003
Loa Loa (eye worm) tubulin alpha chain 0.0018 0.0002 0.0005
Loa Loa (eye worm) apoptosis regulator protein 0.0097 0.2368 0.5692
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0593 0.0621
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0173 0.0173
Schistosoma mansoni glucose-6-phosphatase 0.0339 0.9628 0.9628
Brugia malayi beta-NAC-like protein 0.0041 0.069 0.1654
Trichomonas vaginalis ap endonuclease, putative 0.0061 0.1287 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0953 0.2286
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0061 0.1287 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0061 0.1287 1
Brugia malayi PHD-finger family protein 0.0026 0.0247 0.0589
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0482 0.1153
Trypanosoma cruzi transcription factor btf3, putative 0.0041 0.069 0.5351
Trypanosoma cruzi transcription factor btf3, putative 0.0041 0.069 0.5351
Brugia malayi hypothetical protein 0.0024 0.0197 0.0468
Echinococcus multilocularis transcription factor btf3 0.0041 0.069 0.0721
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2232 0.2232
Echinococcus multilocularis tubulin subunit TubB 0.0018 0.0002 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.069 0.5351
Schistosoma mansoni ap endonuclease 0.0061 0.1287 0.1287
Echinococcus granulosus tubulin alpha 1C chain 0.0018 0.0002 0.0003
Echinococcus multilocularis Tubulin alpha 1 chain 0.0018 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.7 uM Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes. ChEMBL. 11514161
IC50 (binding) = 0.7 uM Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes. ChEMBL. 11514161

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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