Detailed information for compound 942000

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.401 | Formula: C21H18F4N6O
  • H donors: 1 H acceptors: 3 LogP: 4.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1n1cnc(c1)C)c1nn(c(n1)Nc1cc(ccc1F)C(F)(F)F)C
  • InChi: 1S/C21H18F4N6O/c1-12-10-31(11-26-12)17-7-4-13(8-18(17)32-3)19-28-20(30(2)29-19)27-16-9-14(21(23,24)25)5-6-15(16)22/h4-11H,1-3H3,(H,27,28,29)
  • InChiKey: XQRTXLAOWKZRTD-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 presenilin enhancer gamma secretase subunit References
Homo sapiens nicastrin References
Homo sapiens presenilin 2 References
Homo sapiens APH1A gamma secretase subunit References
Homo sapiens APH1B gamma secretase subunit Starlite/ChEMBL References
Homo sapiens presenilin 1 References

Predicted pathogen targets for this compound

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

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 acetylcholinesterase 0.0507 0.8329 0.8329
Echinococcus granulosus acetylcholinesterase 0.0507 0.8329 0.8329
Brugia malayi Presenilin spe-4 0.0087 0.0024 0.0024
Schistosoma mansoni gamma-secretase subunit aph-1 0.0592 1 1
Brugia malayi Presenilin-like protein At2g29900 0.0087 0.0024 0.0024
Brugia malayi hypothetical protein 0.0087 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0121 0.0697 0.0697
Onchocerca volvulus 0.0086 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0507 0.8329 0.8329
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0086 0 0.5
Echinococcus granulosus gamma secretase subunit aph 1 0.0592 1 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.0248 0.3211 0.5
Loa Loa (eye worm) hypothetical protein 0.0507 0.8329 0.8329
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0248 0.3211 1
Loa Loa (eye worm) presenilin spe-4 0.0087 0.0024 0.0024
Echinococcus granulosus carboxylesterase 5A 0.0507 0.8329 0.8329
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.3211 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0248 0.3211 0.3211
Brugia malayi Presenilin spe-4 0.0087 0.0024 0.0024
Onchocerca volvulus 0.0086 0 0.5
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0248 0.3211 0.5
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0233 0.2909 0.2909
Echinococcus multilocularis acetylcholinesterase 0.0507 0.8329 0.8329
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0507 0.8329 0.8329
Toxoplasma gondii hypothetical protein 0.0087 0.0024 0.5
Brugia malayi Presenilin spe-4 0.0087 0.0024 0.0024
Brugia malayi Carboxylesterase family protein 0.0507 0.8329 0.8329
Echinococcus granulosus presenilin enhancer 2 0.0233 0.2909 0.2909
Echinococcus multilocularis presenilin 0.0248 0.3211 0.3211
Brugia malayi hypothetical protein 0.0087 0.0024 0.0024
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0086 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0086 0 0.5
Brugia malayi Presenilin family protein 0.0248 0.3211 0.3211
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.3211 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3211 1
Brugia malayi Carboxylesterase family protein 0.0507 0.8329 0.8329
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3211 1
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.0697 0.217
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.0697 0.217
Echinococcus multilocularis carboxylesterase 5A 0.0507 0.8329 0.8329
Brugia malayi gamma-secretase subunit pen-2 0.0233 0.2909 0.2909
Echinococcus multilocularis presenilin enhancer 2 0.0233 0.2909 0.2909
Echinococcus multilocularis Nicastrin 0.0121 0.0697 0.0697
Onchocerca volvulus 0.0086 0 0.5
Echinococcus granulosus presenilin 0.0248 0.3211 0.3211
Mycobacterium tuberculosis Carboxylesterase LipT 0.0086 0 0.5
Brugia malayi hypothetical protein 0.0121 0.0697 0.0697
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0592 1 1
Echinococcus multilocularis acetylcholinesterase 0.0507 0.8329 0.8329
Brugia malayi hypothetical protein 0.0121 0.0697 0.0697
Onchocerca volvulus 0.0086 0 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 0.0592 1 1
Onchocerca volvulus 0.0086 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0507 0.8329 0.8329
Loa Loa (eye worm) carboxylesterase 0.0507 0.8329 0.8329
Echinococcus granulosus Nicastrin 0.0121 0.0697 0.0697
Brugia malayi hypothetical protein 0.0087 0.0024 0.0024
Echinococcus multilocularis Nicastrin 0.0121 0.0697 0.0697
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3211 1
Schistosoma mansoni hypothetical protein 0.0121 0.0697 0.0697

Activities

Activity type Activity value Assay description Source Reference
Cp (ADMET) = 9.85 uM Plasma concentration in mouse at 30 mg/kg, po by LC-MS/MS method ChEMBL. 25454273
IC50 (binding) = 0.011 uM Inhibition of human gamma secretase assessed as reduction in Abeta42 level ChEMBL. 25454273

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.

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