Detailed information for compound 1757257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 603.506 | Formula: C31H31BrN4O4
  • H donors: 1 H acceptors: 2 LogP: 6.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(c(c1)NC(=O)c1cc2ccccc2o/c/1=N\c1ccccc1)N1CCN(CC1)C(=O)OC(C)(C)C
  • InChi: 1S/C31H31BrN4O4/c1-31(2,3)40-30(38)36-17-15-35(16-18-36)26-14-13-22(32)20-25(26)34-28(37)24-19-21-9-7-8-12-27(21)39-29(24)33-23-10-5-4-6-11-23/h4-14,19-20H,15-18H2,1-3H3,(H,34,37)/b33-29-
  • InChiKey: LVHTYRBZWSTDDV-IYOYZZHUSA-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 beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) calpain family protein 1 0.0046 0.0739 0.1795
Trypanosoma brucei calpain-like protein, putative 0.002 0.022 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.006 0.1007 0.2447
Schistosoma mansoni cpg binding protein 0.006 0.1007 0.1007
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.0129 0.0312
Brugia malayi aspartic protease BmAsp-2, identical 0.0021 0.0246 0.0598
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0246 0.2472
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0025 0.0327 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0173 0.3205 0.7784
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.112 0.112
Echinococcus granulosus calpain A 0.0069 0.1186 0.288
Schistosoma mansoni Mername-AA248 (C02 family) 0.002 0.022 0.022
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0207 0.3883 0.9431
Echinococcus multilocularis cpg binding protein 0.0063 0.1074 0.2609
Echinococcus granulosus GPCR family 2 0.0016 0.0152 0.0369
Loa Loa (eye worm) hypothetical protein 0.0016 0.0152 0.0369
Trypanosoma brucei calpain-like protein, putative 0.002 0.022 0.5
Trypanosoma brucei antigen, putative 0.002 0.022 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0152 0.0369
Loa Loa (eye worm) hypothetical protein 0.0219 0.4117 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0021 0.0246 0.0598
Plasmodium vivax plasmepsin IV, putative 0.0021 0.0246 0.2472
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Echinococcus granulosus calpain 0.002 0.022 0.0534
Onchocerca volvulus 0.006 0.1007 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0739 0.1795
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0176 0.3277 1
Plasmodium falciparum ornithine aminotransferase 0.0025 0.0327 1
Echinococcus granulosus survival motor neuron protein 1 0.0219 0.4117 1
Brugia malayi hypothetical protein 0.0219 0.4117 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0035 0.0516 0.1254
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.02 0.0485
Loa Loa (eye worm) calpain 5 0.002 0.022 0.0534
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0021 0.0246 0.0598
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0152
Plasmodium vivax plasmepsin V, putative 0.0021 0.0246 0.2472
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.022 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.022 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0173 0.3205 0.7784
Loa Loa (eye worm) calpain 0.002 0.022 0.0534
Schistosoma mansoni survival motor neuron protein 0.0045 0.0711 0.0711
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0176 0.3277 1
Echinococcus multilocularis calpain 0.002 0.022 0.0534
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0152 0.0369
Echinococcus granulosus calpain A 0.002 0.022 0.0534
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0516 0.1254
Brugia malayi calpain 5 0.002 0.022 0.0534
Brugia malayi hypothetical protein 0.0021 0.0246 0.0598
Echinococcus multilocularis survival motor neuron protein 1 0.0219 0.4117 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0021 0.0246 0.0598
Loa Loa (eye worm) hypothetical protein 0.0021 0.0246 0.0598
Schistosoma mansoni cpg binding protein 0.0063 0.1074 0.1074
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0025 0.0327 0.0794
Schistosoma mansoni hypothetical protein 0.0045 0.0711 0.0711
Echinococcus multilocularis GPCR, family 2 0.0016 0.0152 0.0369
Brugia malayi calpain family protein 1 0.0066 0.112 0.2721
Trypanosoma cruzi calpain cysteine peptidase, putative 0.002 0.022 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0739 0.1795
Loa Loa (eye worm) calpain family protein 1 0.0066 0.112 0.2721
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0246 0.2472
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0021 0.0246 0.0598
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0152 0.0369
Brugia malayi Pepsin A precursor 0.0021 0.0246 0.0598
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.0129 0.0312
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.022 0.5
Plasmodium vivax aspartyl protease, putative 0.0021 0.0246 0.2472
Echinococcus multilocularis calpain A 0.0069 0.1186 0.288
Echinococcus granulosus calpain 5 0.002 0.022 0.0534
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0152
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.002 0.022 0.5
Echinococcus granulosus ornithine aminotransferase 0.0025 0.0327 0.0794
Schistosoma mansoni hypothetical protein 0.0035 0.0516 0.0516
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0176 0.3277 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.022 0.5
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0069 0.1186 0.288
Echinococcus multilocularis calpain 5 0.002 0.022 0.0534
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0129 0.0129
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0176 0.3277 1
Brugia malayi calpain family protein 1 0.0066 0.112 0.2721
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0152
Trypanosoma brucei calpain-like protein, putative 0.002 0.022 0.5
Trypanosoma cruzi kinesin, putative 0.002 0.022 0.5
Leishmania major kinesin, putative 0.002 0.022 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.083 0.2017
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.1186 0.1186
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.083 0.2017
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Mycobacterium ulcerans hypothetical protein 0.0176 0.3277 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.022 0.022
Plasmodium vivax aspartyl protease, putative 0.0021 0.0246 0.2472
Echinococcus multilocularis hypothetical protein 0.002 0.022 0.0534
Loa Loa (eye worm) hypothetical protein 0.0207 0.3883 0.9431
Echinococcus granulosus calpain 7 C02 family 0.002 0.022 0.0534
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0127 0.2318 0.2318
Echinococcus multilocularis ornithine aminotransferase 0.0025 0.0327 0.0794
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0152 0.0369
Loa Loa (eye worm) hypothetical protein 0.0066 0.112 0.2721
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.0129 0.0312
Plasmodium vivax ornithine aminotransferase, putative 0.0025 0.0327 1
Brugia malayi CXXC zinc finger family protein 0.006 0.1007 0.2447
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.002 0.022 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0025 0.0327 0.0794
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.2215 0.5379
Brugia malayi calpain 7 0.002 0.022 0.0534
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0246 0.0246
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.022 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0025 0.0327 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0152 0.0369
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0025 0.0327 0.0327
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0069 0.1186 0.288
Brugia malayi hypothetical protein 0.0021 0.0246 0.0598
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.022 0.5
Onchocerca volvulus 0.0046 0.0739 0.6471
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.0129 0.0312
Entamoeba histolytica protein kinase, putative 0.002 0.022 0.5
Echinococcus multilocularis calpain family protein 1, d 0.0046 0.0739 0.1795
Brugia malayi Eukaryotic aspartyl protease family protein 0.0021 0.0246 0.0598
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.2215 0.5379
Schistosoma mansoni cpg binding protein 0.0063 0.1074 0.1074
Echinococcus granulosus Aminotransferase class III 0.0025 0.0327 0.0794
Trypanosoma cruzi kinesin, putative 0.002 0.022 0.5
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.022 0.022
Toxoplasma gondii histone lysine methyltransferase SET1 0.0114 0.2054 1
Echinococcus multilocularis Aminotransferase class III 0.0025 0.0327 0.0794
Schistosoma mansoni calpain C (C02 family) 0.002 0.022 0.022
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0045 0.0711 0.1727
Loa Loa (eye worm) histone methyltransferase 0.0019 0.02 0.0485
Loa Loa (eye worm) hypothetical protein 0.0066 0.112 0.2721
Plasmodium vivax aspartyl protease, putative 0.0021 0.0246 0.2472
Loa Loa (eye worm) hypothetical protein 0.0021 0.0246 0.0598
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.022 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.1186 0.1186
Loa Loa (eye worm) aspartyl protease 6 0.0021 0.0246 0.0598
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0021 0.0246 0.0451
Entamoeba histolytica calpain large subunit domain III containing protein 0.002 0.022 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0246 0.0598
Brugia malayi MH2 domain containing protein 0.0122 0.2215 0.5379
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.022 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0195 0.0474
Trypanosoma brucei calpain-like protein, putative 0.002 0.022 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0246 0.0246
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.022 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.022 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Mycobacterium tuberculosis Probable aminotransferase 0.0176 0.3277 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.022 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.02 0.0485
Echinococcus granulosus cpg binding protein 0.0063 0.1074 0.2609
Brugia malayi aspartic protease BmAsp-1, identical 0.0021 0.0246 0.0598
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0152
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0025 0.0327 0.0447
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0246 0.0246
Schistosoma mansoni calpain (C02 family) 0.002 0.022 0.022
Echinococcus multilocularis calpain 7 (C02 family) 0.002 0.022 0.0534
Onchocerca volvulus 0.0045 0.0711 0.6104
Trypanosoma brucei kinesin, putative 0.002 0.022 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.022 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.81 uM Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay ChEMBL. 23480856

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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