Detailed information for compound 228815

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.486 | Formula: C27H23F2N3O4
  • H donors: 1 H acceptors: 2 LogP: 4.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1ccc(c(c1)F)F)C)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2c(N(C1=O)C)cccc2
  • InChi: 1S/C27H23F2N3O4/c1-15(11-16-7-9-19(28)20(29)12-16)26(33)31-25-27(34)32(2)21-6-4-3-5-18(21)24(30-25)17-8-10-22-23(13-17)36-14-35-22/h3-10,12-13,15,25H,11,14H2,1-2H3,(H,31,33)/t15-,25+/m0/s1
  • InChiKey: FPHRWTAZSYIACK-ODCWNRFASA-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 presenilin 2 References
Homo sapiens presenilin 1 References
Homo sapiens presenilin enhancer gamma secretase subunit References
Homo sapiens APH1A gamma secretase subunit References
Homo sapiens nicastrin References
Homo sapiens APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani presenilin-like aspartic peptidase, putative 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
Loa Loa (eye worm) 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
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
Trichomonas vaginalis Nicastrin precursor, 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 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
Trypanosoma cruzi presenilin-like aspartic peptidase, 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
Echinococcus multilocularis Nicastrin 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 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
Trypanosoma brucei presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus multilocularis 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
Brugia malayi hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
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
Echinococcus granulosus 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
Brugia malayi 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
Trypanosoma congolense presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
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
Echinococcus granulosus presenilin Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus multilocularis Nicastrin 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
Schistosoma mansoni 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
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 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
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis presenilin Get druggable targets OG5_128959 All targets in OG5_128959
Brugia malayi gamma-secretase subunit pen-2 Get druggable targets OG5_132844 All targets in OG5_132844
Loa Loa (eye worm) gamma-secretase subunit pen-2 Get druggable targets OG5_132844 All targets in OG5_132844
Loa Loa (eye worm) 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
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
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
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3194 0.6956
Brugia malayi Presenilin family protein 0.0248 0.3194 0.3194
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0304 0.4297 0.3885
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 1
Echinococcus granulosus presenilin enhancer 2 0.0233 0.2892 0.2378
Plasmodium vivax polyprenol reductase, putative 0.0304 0.4297 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0304 0.4297 1
Trichomonas vaginalis conserved hypothetical protein 0.0304 0.4297 1
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0304 0.4297 0.4297
Brugia malayi Synaptic glycoprotein SC2 0.0304 0.4297 0.4297
Trichomonas vaginalis conserved hypothetical protein 0.0304 0.4297 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3194 0.6956
Echinococcus multilocularis presenilin 0.0248 0.3194 0.2702
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3194 0.6956
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0304 0.4297 0.3885
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0304 0.4297 1
Brugia malayi hypothetical protein 0.0121 0.0674 0.0674
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0304 0.4297 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0304 0.4297 1
Plasmodium falciparum polyprenol reductase, putative 0.0304 0.4297 0.5
Echinococcus granulosus synaptic glycoprotein sc2 0.0304 0.4297 0.3885
Brugia malayi gamma-secretase subunit pen-2 0.0233 0.2892 0.2892
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0304 0.4297 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0592 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0674 0.0674
Echinococcus multilocularis presenilin enhancer 2 0.0233 0.2892 0.2378
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0304 0.4297 1
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0248 0.3194 0.2402
Entamoeba histolytica hypothetical protein 0.0304 0.4297 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.0592 1 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0304 0.4297 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.3194 0.2402
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0304 0.4297 0.3885
Giardia lamblia Synaptic glycoprotein SC2 0.0304 0.4297 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.3194 0.2402
Echinococcus multilocularis synaptic glycoprotein sc2 0.0304 0.4297 0.3885
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 1
Onchocerca volvulus 0.0304 0.4297 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0304 0.4297 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0304 0.4297 1
Loa Loa (eye worm) hypothetical protein 0.0304 0.4297 0.4297
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0304 0.4297 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0304 0.4297 1
Brugia malayi hypothetical protein 0.0121 0.0674 0.0674
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 1
Echinococcus granulosus gamma secretase subunit aph 1 0.0592 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 1
Echinococcus granulosus presenilin 0.0248 0.3194 0.2702
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0248 0.3194 0.2702
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0304 0.4297 0.3885
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 0.5
Loa Loa (eye worm) hypothetical protein 0.0304 0.4297 0.4297
Loa Loa (eye worm) hypothetical protein 0.0304 0.4297 0.4297
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0233 0.2892 0.2892
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0304 0.4297 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0592 1 1
Mycobacterium ulcerans hypothetical protein 0.0304 0.4297 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.09 uM hr Area under curve of the compound was determined at 4 hr in rat ChEMBL. 14592525
Cmax (ADMET) = 0.04 uM Cmax value of the compound was determined at 5 mg/kg po in rat ChEMBL. 14592525
IC50 (binding) = 13.2 nM In vitro inhibition of gamma secretase. ChEMBL. 14592525
IC50 (binding) = 13.2 nM In vitro inhibition of gamma secretase. ChEMBL. 14592525

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.