Detailed information for compound 1467227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.525 | Formula: C23H23N5O3S
  • H donors: 1 H acceptors: 4 LogP: 4.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1sc2c(c1C)c(N)nc(n2)/C=C/c1ccc(c(c1)OC)n1cnc(c1)C
  • InChi: 1S/C23H23N5O3S/c1-5-31-23(29)20-14(3)19-21(24)26-18(27-22(19)32-20)9-7-15-6-8-16(17(10-15)30-4)28-11-13(2)25-12-28/h6-12H,5H2,1-4H3,(H2,24,26,27)/b9-7+
  • InChiKey: DCEQBIIVSVFVIF-VQHVLOKHSA-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 presenilin 2 References
Homo sapiens nicastrin References
Homo sapiens presenilin enhancer gamma secretase subunit References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens presenilin 1 References
Homo sapiens APH1B gamma secretase subunit Starlite/ChEMBL References
Homo sapiens APH1A gamma secretase subunit References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 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
Schistosoma japonicum ko:K04505 presenilin-1, 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
Loa Loa (eye worm) gamma-secretase subunit pen-2 Get druggable targets OG5_132844 All targets in OG5_132844
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
Brugia malayi hypothetical protein 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
Brugia malayi gamma-secretase subunit pen-2 Get druggable targets OG5_132844 All targets in OG5_132844
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 potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis Nicastrin precursor, putative Get druggable targets OG5_131095 All targets in OG5_131095
Schistosoma mansoni hypothetical protein 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
Echinococcus multilocularis Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Trypanosoma brucei presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus granulosus presenilin 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
Trypanosoma cruzi presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
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
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
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania donovani presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Brugia malayi Presenilin family protein Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus multilocularis Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus presenilin enhancer 2 Get druggable targets OG5_132844 All targets in OG5_132844
Trypanosoma cruzi presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Entamoeba histolytica presenilin 1 peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis 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
Trichomonas vaginalis Nicastrin precursor, putative Get druggable targets OG5_131095 All targets in OG5_131095
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
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 multilocularis Nicastrin 0.0121 0.1867 0.1867
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0248 0.4065 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0592 1 1
Schistosoma mansoni tyrosine kinase 0.0518 0.8726 0.8726
Trypanosoma brucei Aph-1 protein, putative 0.0231 0.376 0.9136
Brugia malayi Presenilin spe-4 0.0087 0.1279 0.1279
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0617 0.0617
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0547 0.0547
Echinococcus multilocularis presenilin 0.0248 0.4065 0.4065
Schistosoma mansoni hypothetical protein 0.0121 0.1867 0.1867
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.4065 1
Echinococcus multilocularis presenilin enhancer 2 0.0233 0.3801 0.3801
Brugia malayi hypothetical protein 0.0087 0.1279 0.1279
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.4065 1
Brugia malayi Presenilin spe-4 0.0087 0.1279 0.1279
Toxoplasma gondii hypothetical protein 0.0087 0.1279 1
Echinococcus multilocularis Nicastrin 0.0121 0.1867 0.1867
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.007 0.0988 0.1259
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0248 0.4065 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0547 0.0547
Brugia malayi Presenilin-like protein At2g29900 0.0087 0.1279 0.1279
Echinococcus granulosus protein tyrosine kinase 0.0518 0.8726 0.8726
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0617 0.0617
Brugia malayi Protein kinase domain containing protein 0.0524 0.8832 0.8832
Loa Loa (eye worm) presenilin spe-4 0.0087 0.1279 0.1279
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.1867 0.3841
Echinococcus multilocularis gamma secretase subunit aph 1 0.0592 1 1
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0233 0.3801 0.3801
Trypanosoma cruzi Aph-1 protein, putative 0.0231 0.376 0.9136
Brugia malayi gamma-secretase subunit pen-2 0.0233 0.3801 0.3801
Echinococcus granulosus presenilin 0.0248 0.4065 0.4065
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.4065 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0592 1 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0248 0.4065 0.4065
Echinococcus granulosus Nicastrin 0.0121 0.1867 0.1867
Brugia malayi hypothetical protein 0.0121 0.1867 0.1867
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0547 0.0547
Trypanosoma cruzi Aph-1 protein, putative 0.0231 0.376 0.9136
Echinococcus multilocularis protein tyrosine kinase 0.0518 0.8726 0.8726
Brugia malayi hypothetical protein 0.0087 0.1279 0.1279
Loa Loa (eye worm) hypothetical protein 0.0121 0.1867 0.1867
Entamoeba histolytica presenilin 1 peptidase, putative 0.0248 0.4065 1
Brugia malayi Presenilin spe-4 0.0087 0.1279 0.1279
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.1867 0.3841
Brugia malayi Presenilin family protein 0.0248 0.4065 0.4065
Loa Loa (eye worm) hypothetical protein 0.0039 0.0445 0.0445
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0547 0.0547
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.4065 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.4065 1
Echinococcus granulosus nicalin 0.0044 0.0545 0.0545
Brugia malayi hypothetical protein 0.0121 0.1867 0.1867
Brugia malayi hypothetical protein 0.0087 0.1279 0.1279
Echinococcus granulosus presenilin enhancer 2 0.0233 0.3801 0.3801
Echinococcus granulosus gamma secretase subunit aph 1 0.0592 1 1
Loa Loa (eye worm) TK/FAK protein kinase 0.0524 0.8832 0.8832
Echinococcus multilocularis nicalin 0.0044 0.0545 0.0545

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.54 uM Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay ChEMBL. 21190851
IC50 (binding) = 0.98 uM Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells ChEMBL. 21190851
IC50 (binding) = 3.72 uM Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay ChEMBL. 21190851

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.