Detailed information for compound 432981

Basic information

Technical information
  • TDR Targets ID: 432981
  • Name: (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl) -N,4-dicyclohexyl-N-methylbutanamide
  • MW: 502.691 | Formula: C31H42N4O2
  • H donors: 1 H acceptors: 1 LogP: 5.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(C(=O)CC[C@H](N1Cc2cc(ccc2N=C1N)Oc1ccccc1)C1CCCCC1)C1CCCCC1
  • InChi: 1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1
  • InChiKey: JKQCQYBXDQPJNC-LJAQVGFWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-methyl-butanamide
  • (4S)-4-(2-azanyl-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-methyl-butanamide
  • (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-methyl-butyramide
  • (4S)-4-[2-amino-6-(phenoxy)-4H-quinazolin-3-yl]-N,4-dicyclohexyl-N-methylbutanamide
  • (4S)-4-[2-amino-6-(phenoxy)-4H-quinazolin-3-yl]-N,4-dicyclohexyl-N-methyl-butanamide
  • (4S)-4-[2-amino-6-(phenoxy)-4H-quinazolin-3-yl]-N,4-dicyclohexyl-N-methyl-butyramide
  • 3MR

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cathepsin D Starlite/ChEMBL References
Homo sapiens beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References
Homo sapiens renin Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
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
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
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
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein 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
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni rab6-interacting 0.0203 0.1376 0.1324
Schistosoma mansoni hypothetical protein 0.0137 0.0812 0.0756
Brugia malayi Calcium binding EGF domain containing protein 0.0137 0.0812 0.2435
Onchocerca volvulus 0.0423 0.3256 1
Echinococcus multilocularis protein jagged 2 0.0137 0.0812 0.0789
Brugia malayi aspartic protease BmAsp-2, identical 0.0049 0.0061 0.0113
Onchocerca volvulus 0.0423 0.3256 1
Brugia malayi EGF-like domain containing protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0061 0.0002
Echinococcus multilocularis protein jagged 1 0.0137 0.0812 0.0789
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Schistosoma mansoni lipoxygenase 0.1214 1 1
Onchocerca volvulus 0.0203 0.1376 0.4116
Schistosoma mansoni notch 0.0137 0.0812 0.0756
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Brugia malayi Delta serrate ligand family protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) Notch2 0.0137 0.0812 0.2435
Brugia malayi GCC2 and GCC3 family protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Schistosoma mansoni peroxidasin 0.0423 0.3256 0.3215
Brugia malayi notch-like transmembrane receptor 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Echinococcus granulosus protein jagged 1 0.0137 0.0812 0.0789
Onchocerca volvulus 0.0137 0.0812 0.2349
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.1214 1 1
Schistosoma mansoni notch 0.0137 0.0812 0.0756
Schistosoma mansoni hypothetical protein 0.0137 0.0812 0.0756
Onchocerca volvulus Slit protein homolog 0.0137 0.0812 0.2349
Loa Loa (eye worm) hypothetical protein 0.0203 0.1376 0.4182
Schistosoma mansoni lipoxygenase 0.0849 0.6884 0.6865
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Schistosoma mansoni peroxidasin 0.0423 0.3256 0.3215
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Brugia malayi Peroxidasin 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Echinococcus multilocularis RUN 0.0203 0.1376 0.1355
Echinococcus granulosus protein jagged 1 0.0137 0.0812 0.0789
Schistosoma mansoni septate junction protein 0.0137 0.0812 0.0756
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0061 0.0002
Brugia malayi Calcium binding EGF domain containing protein 0.0137 0.0812 0.2435
Plasmodium falciparum LCCL domain-containing protein 0.0203 0.1376 1
Schistosoma mansoni notch 0.0137 0.0812 0.0756
Brugia malayi Pepsin A precursor 0.0049 0.0061 0.0113
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Echinococcus multilocularis fat cadherin tumor suppressor 0.0137 0.0812 0.0789
Schistosoma mansoni notch 0.0137 0.0812 0.0756
Onchocerca volvulus Chorion peroxidase homolog 0.0423 0.3256 1
Schistosoma mansoni hypothetical protein 0.0137 0.0812 0.0756
Loa Loa (eye worm) notch protein 0.0137 0.0812 0.2435
Onchocerca volvulus 0.0137 0.0812 0.2349
Echinococcus granulosus Polycystic kidney disease protein 0.0203 0.1376 0.1355
Onchocerca volvulus Dual oxidase homolog 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Schistosoma mansoni cathepsin D (A01 family) 0.0369 0.279 0.2747
Schistosoma mansoni hypothetical protein 0.0137 0.0812 0.0756
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0061 0.0002
Brugia malayi hypothetical protein 0.0203 0.1376 0.4182
Brugia malayi Blistered cuticle protein 3 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0139 0.083 0.0774
Schistosoma mansoni laminin gamma-3 chain 0.0137 0.0812 0.0756
Echinococcus multilocularis neurogenic locus protein delta 0.0137 0.0812 0.0789
Echinococcus granulosus neurogenic locus notch protein 0.0137 0.0812 0.0789
Loa Loa (eye worm) blistered cuticle protein 3 0.0423 0.3256 1
Schistosoma mansoni hypothetical protein 0.0137 0.0812 0.0756
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0049 0.0061 0.0113
Echinococcus granulosus neurogenic locus protein delta 0.0137 0.0812 0.0789
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0139 0.083 0.249
Onchocerca volvulus 0.0203 0.1376 0.4116
Schistosoma mansoni cell polarity protein 0.0137 0.0812 0.0756
Brugia malayi Cadherin domain containing protein 0.0137 0.0812 0.2435
Brugia malayi Eukaryotic aspartyl protease family protein 0.0049 0.0061 0.0113
Plasmodium falciparum plasmepsin VI 0.0139 0.083 0.5843
Echinococcus multilocularis notch 0.0137 0.0812 0.0789
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0139 0.083 0.0807
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0137 0.0812 0.2349
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Schistosoma mansoni loxhd1 0.0203 0.1376 0.1324
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Onchocerca volvulus 0.0137 0.0812 0.2349
Loa Loa (eye worm) hypothetical protein 0.0203 0.1376 0.4182
Brugia malayi Doublecortin family protein 0.0203 0.1376 0.4182
Echinococcus granulosus delta-like protein 1 0.0137 0.0812 0.0789
Toxoplasma gondii EGF family domain-containing protein 0.0137 0.0812 0.9766
Loa Loa (eye worm) aspartyl protease 6 0.0049 0.0061 0.0113
Echinococcus granulosus peroxidasin 0.0423 0.3256 0.3239
Plasmodium falciparum plasmepsin IV 0.0139 0.083 0.5843
Brugia malayi hypothetical protein 0.0049 0.0061 0.0113
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Toxoplasma gondii aspartyl protease ASP1 0.0139 0.083 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0137 0.0812 0.2435
Schistosoma mansoni hypothetical protein 0.0137 0.0812 0.0756
Plasmodium falciparum plasmepsin I 0.0139 0.083 0.5843
Schistosoma mansoni hypothetical protein 0.0203 0.1376 0.1324
Echinococcus granulosus protein jagged 2 0.0137 0.0812 0.0789
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0061 0.0002
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Brugia malayi EGF-like domain containing protein 0.0137 0.0812 0.2435
Echinococcus granulosus fibropellin Ia 0.0137 0.0812 0.0789
Loa Loa (eye worm) animal heme peroxidase 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Brugia malayi hypothetical protein 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Plasmodium falciparum plasmepsin II 0.0139 0.083 0.5843
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Brugia malayi Animal haem peroxidase family protein 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) animal heme peroxidase 0.0423 0.3256 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0137 0.0812 0.0756
Echinococcus granulosus lipoxygenase domain containing protein 0.0203 0.1376 0.1355
Brugia malayi Animal haem peroxidase family protein 0.0423 0.3256 1
Echinococcus multilocularis slit 2 protein 0.0137 0.0812 0.0789
Plasmodium vivax multidomain scavenger receptor, putative 0.0203 0.1376 1
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Brugia malayi EGF-like domain containing protein 0.0137 0.0812 0.2435
Echinococcus granulosus notch 0.0137 0.0812 0.0789
Onchocerca volvulus Putative cubilin 0.0137 0.0812 0.2349
Brugia malayi Calcium binding EGF domain containing protein 0.0137 0.0812 0.2435
Onchocerca volvulus 0.0137 0.0812 0.2349
Onchocerca volvulus Peroxidase homolog 0.0423 0.3256 1
Echinococcus multilocularis neural cadherin 0.0137 0.0812 0.0789
Schistosoma mansoni notch 0.0137 0.0812 0.0756
Echinococcus multilocularis protein jagged 1 0.0137 0.0812 0.0789
Brugia malayi aspartic protease BmAsp-1, identical 0.0049 0.0061 0.0113
Brugia malayi Animal haem peroxidase family protein 0.0423 0.3256 1
Echinococcus multilocularis neurogenic locus notch protein 0.0137 0.0812 0.0789
Brugia malayi Animal haem peroxidase family protein 0.0423 0.3256 1
Echinococcus granulosus neural cadherin 0.0137 0.0812 0.0789
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Brugia malayi Animal haem peroxidase family protein 0.0423 0.3256 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0203 0.1376 0.1355
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0139 0.083 0.0807
Echinococcus multilocularis neurogenic locus protein delta 0.0137 0.0812 0.0789
Schistosoma mansoni hypothetical protein 0.0137 0.0812 0.0756
Onchocerca volvulus 0.0137 0.0812 0.2349
Schistosoma mansoni slit 0.0137 0.0812 0.0756
Loa Loa (eye worm) hypothetical protein 0.0139 0.083 0.249
Schistosoma mansoni rab6-interacting 0.0203 0.1376 0.1324
Echinococcus multilocularis fibropellin Ia 0.0137 0.0812 0.0789
Onchocerca volvulus Peroxidasin homolog 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Echinococcus multilocularis neurogenic locus notch protein 0.0137 0.0812 0.0789
Onchocerca volvulus 0.0423 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0061 0.0113
Onchocerca volvulus Neurogenic locus notch homolog 0.0137 0.0812 0.2349
Schistosoma mansoni polycystin 1-related 0.0203 0.1376 0.1324
Echinococcus granulosus slit 2 protein 0.0137 0.0812 0.0789
Echinococcus multilocularis lipoxygenase domain containing protein 0.0203 0.1376 0.1355
Loa Loa (eye worm) doublecortin family protein 0.0203 0.1376 0.4182
Echinococcus multilocularis neurogenic locus notch protein 4 0.0137 0.0812 0.0789
Brugia malayi Cadherin domain containing protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0049 0.0061 0.0113
Brugia malayi EGF-like domain containing protein 0.0137 0.0812 0.2435
Echinococcus multilocularis peroxidasin 0.0423 0.3256 0.3239
Schistosoma mansoni memapsin-2 (A01 family) 0.0549 0.4325 0.4291
Echinococcus granulosus neurogenic locus notch protein 0.0137 0.0812 0.0789
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0139 0.083 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0139 0.083 1
Brugia malayi hypothetical protein 0.0049 0.0061 0.0113
Onchocerca volvulus Peroxidasin homolog 0.0423 0.3256 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0061 0.0002
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0061 0.0002
Giardia lamblia High cysteine protein 0.0137 0.0812 0.5
Brugia malayi EGF-like domain containing protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0061 0.0002
Plasmodium vivax plasmepsin IV, putative 0.0139 0.083 0.5843
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) hypothetical protein 0.0423 0.3256 1
Plasmodium vivax aspartyl proteinase, putative 0.0139 0.083 0.5843
Brugia malayi Muscle positioning protein 4 0.0137 0.0812 0.2435
Loa Loa (eye worm) animal heme peroxidase 0.0423 0.3256 1
Echinococcus granulosus protein jagged 2 0.0137 0.0812 0.0789
Schistosoma mansoni notch 0.0137 0.0812 0.0756
Loa Loa (eye worm) hypothetical protein 0.0137 0.0812 0.2435
Loa Loa (eye worm) animal heme peroxidase 0.0423 0.3256 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0061 0.0002
Brugia malayi EGF-like domain containing protein 0.0137 0.0812 0.2435
Onchocerca volvulus Peroxidase homolog 0.0423 0.3256 1
Brugia malayi EGF-like domain containing protein 0.0137 0.0812 0.2435
Echinococcus granulosus lipoxygenase domain containing protein 0.0203 0.1376 0.1355
Brugia malayi hypothetical protein 0.0203 0.1376 0.4182
Echinococcus granulosus RUN 0.0203 0.1376 0.1355
Echinococcus multilocularis lipoxygenase domain containing protein 0.0203 0.1376 0.1355
Echinococcus granulosus neurogenic locus notch protein 4 0.0137 0.0812 0.0789
Schistosoma mansoni cathepsin D (A01 family) 0.0369 0.279 0.2747

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Inhibition of amyloid beta(1-40) secretion in CHO cells ChEMBL. 17685503
Activity (functional) = 40 % Reduction of beta amyloid (1-40) in rat plasma at 30 mg/kg, p.o. after 3 hrs ChEMBL. 17685503
IC50 (binding) = 0.11 uM Inhibition of cathepsin D ChEMBL. 17685503
IC50 (binding) = 0.11 uM Inhibition of cathepsin D ChEMBL. 17685503
IC50 = 0.14 uM Inhibition of hERG ChEMBL. 17685503
IC50 = 0.14 uM Inhibition of hERG ChEMBL. 17685503
IC50 (binding) = 2.7 uM Inhibition of renin ChEMBL. 17685503
IC50 (binding) = 2.7 uM Inhibition of renin ChEMBL. 17685503
Ki (binding) = 8 nM Inhibition of human BACE1 ChEMBL. 20656487
Ki (binding) = 11 nM Inhibition of BACE1 ChEMBL. 17685503
Ki (binding) = 11 nM Inhibition of BACE1 ChEMBL. 17685503
Ki (binding) = 25 nM Inhibition of recombinant beta-secretase 1 ChEMBL. 22863204
Ki (binding) = 84 nM Inhibition of human ERG ChEMBL. 20656487
permeability (ADMET) = 0.28 10^-6 cm/s Apparent permeability from apical to basolateral side of Caco2 cell membrane ChEMBL. 17685503
permeability (ADMET) = 0.28 10^-6 cm/s Apparent permeability from apical to basolateral side of Caco2 cell membrane ChEMBL. 17685503
permeability (ADMET) = 3.38 10^-6 cm/s Apparent permeability from basolateral to apical side of the Caco2 cell membrane ChEMBL. 17685503
permeability (ADMET) = 3.38 10^-6 cm/s Apparent permeability from basolateral to apical side of the Caco2 cell membrane ChEMBL. 17685503
Ratio (ADMET) = 12.2 Efflux ratio of permeability from basolateral to apical over apical to basolateral side of Caco2 cell membrane ChEMBL. 17685503

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

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.