Detailed information for compound 1717381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.467 | Formula: C25H22N4O3
  • H donors: 1 H acceptors: 2 LogP: 5.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1n1cnc(c1)C)Nc1cccc2c1nc(o2)c1ccccc1OC
  • InChi: 1S/C25H22N4O3/c1-16-14-29(15-26-16)20-12-11-17(13-23(20)31-3)27-19-8-6-10-22-24(19)28-25(32-22)18-7-4-5-9-21(18)30-2/h4-15,27H,1-3H3
  • InChiKey: RCSXZCSMRDNFEL-UHFFFAOYSA-N  

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 nicastrin References
Homo sapiens APH1B gamma secretase subunit Starlite/ChEMBL References
Homo sapiens presenilin enhancer gamma secretase subunit References
Homo sapiens presenilin 1 References
Homo sapiens APH1A gamma secretase subunit References
Homo sapiens presenilin 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) gamma-secretase subunit pen-2 Get druggable targets OG5_132844 All targets in OG5_132844
Brugia malayi Presenilin family protein Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma japonicum ko:K04505 presenilin-1, putative Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus multilocularis presenilin Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus multilocularis Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Brugia malayi hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Trypanosoma cruzi presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase Get druggable targets OG5_128959 All targets in OG5_128959
Leishmania braziliensis presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus granulosus presenilin enhancer 2 Get druggable targets OG5_132844 All targets in OG5_132844
Trypanosoma brucei presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Leishmania donovani presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Leishmania mexicana presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
Trichomonas vaginalis Nicastrin precursor, putative Get druggable targets OG5_131095 All targets in OG5_131095
Echinococcus granulosus presenilin Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma japonicum ko:K06171 nicastrin, putative Get druggable targets OG5_131095 All targets in OG5_131095
Entamoeba histolytica presenilin 1 peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Trypanosoma congolense presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Brugia malayi hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
Brugia malayi gamma-secretase subunit pen-2 Get druggable targets OG5_132844 All targets in OG5_132844
Echinococcus granulosus Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase Get druggable targets OG5_128959 All targets in OG5_128959
Trypanosoma cruzi presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Leishmania infantum presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Trichomonas vaginalis Nicastrin precursor, putative Get druggable targets OG5_131095 All targets in OG5_131095
Echinococcus multilocularis presenilin enhancer 2 Get druggable targets OG5_132844 All targets in OG5_132844
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase Get druggable targets OG5_128959 All targets in OG5_128959
Trypanosoma brucei gambiense presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus oxalate:formate antiporter presenilin enhancer gamma secretase subunit 101 aa 98 aa 29.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus presenilin enhancer 2 0.0233 0.2892 0.2378
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0233 0.2892 0.2892
Toxoplasma gondii hypothetical protein 0.0087 0 0.5
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0248 0.3194 0.5
Entamoeba histolytica presenilin 1 peptidase, putative 0.0248 0.3194 0.5
Brugia malayi hypothetical protein 0.0121 0.0674 0.0674
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3194 1
Echinococcus granulosus gamma secretase subunit aph 1 0.0592 1 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.3194 1
Echinococcus multilocularis presenilin enhancer 2 0.0233 0.2892 0.2378
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0248 0.3194 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.0592 1 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0248 0.3194 0.2702
Echinococcus multilocularis presenilin 0.0248 0.3194 0.2702
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0592 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0674 0.0674
Schistosoma mansoni gamma-secretase subunit aph-1 0.0592 1 1
Brugia malayi hypothetical protein 0.0121 0.0674 0.0674
Echinococcus granulosus presenilin 0.0248 0.3194 0.2702
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.3194 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3194 1
Brugia malayi gamma-secretase subunit pen-2 0.0233 0.2892 0.2892
Brugia malayi Presenilin family protein 0.0248 0.3194 0.3194
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3194 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Reduction in total amyloid beta level in CD1 mouse at 30 mg/kg, po at 4 hrs by ELISA relative to control ChEMBL. 22650177
IC50 (binding) = 2113 nM Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay ChEMBL. 22650177
Inhibition (binding) Inhibition of beta-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in total amyloid beta level up to 10 uM after overnight incubation by sandwich immunoassay ChEMBL. 22650177
Inhibition (binding) Inhibition of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in total amyloid beta level up to 10 uM after overnight incubation by sandwich immunoassay ChEMBL. 22650177
Inhibition (functional) Antialzheimer activity in CD1 mouse assessed as reduction in amyloid beta 42 level in brain at 30 mg/kg, po at 4 hrs by ELISA relative to control ChEMBL. 22650177

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.