Detailed information for compound 450893

Basic information

Technical information
  • TDR Targets ID: 450893
  • Name: N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2 -(2,5-difluorophenyl)-2-methyl-3-oxo-1,4-benz oxazin-4-yl]ethyl]acetamide
  • MW: 496.509 | Formula: C25H26F2N6O3
  • H donors: 3 H acceptors: 4 LogP: 2.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc(N)nc(c1c1ccc2c(c1)N(CCNC(=O)C)C(=O)C(O2)(C)c1cc(F)ccc1F)N
  • InChi: 1S/C25H26F2N6O3/c1-4-18-21(22(28)32-24(29)31-18)14-5-8-20-19(11-14)33(10-9-30-13(2)34)23(35)25(3,36-20)16-12-15(26)6-7-17(16)27/h5-8,11-12H,4,9-10H2,1-3H3,(H,30,34)(H4,28,29,31,32)
  • InChiKey: KJGSLJURFWWLOL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(2,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide
  • N-[2-[6-(2,4-diamino-6-ethyl-5-pyrimidinyl)-2-(2,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide
  • N-[2-[6-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]-2-(2,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]ethanamide
  • N-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(2,5-difluorophenyl)-3-keto-2-methyl-1,4-benzoxazin-4-yl]ethyl]acetamide
  • N-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(2,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens renin Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], 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
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi plasmepsin IV, putative 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
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Theileria parva pepsinogen, 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
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium berghei plasmepsin VI 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
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni subfamily A1A unassigned peptidase (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 granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei 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 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0011 0.0086 0.0381
Giardia lamblia Hexose transporter 0.0016 0.0201 0.346
Plasmodium falciparum plasmepsin IV 0.0059 0.1093 0.1093
Giardia lamblia Prolyl-tRNA synthetase 0.0034 0.0582 1
Onchocerca volvulus 0.0016 0.0201 1
Onchocerca volvulus 0.0016 0.0201 1
Brugia malayi Major Facilitator Superfamily protein 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0034 0.0582 0.2583
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0606 0.8651
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0606 0.269
Onchocerca volvulus 0.0016 0.0201 1
Brugia malayi hypothetical protein 0.0014 0.0156 0.0692
Loa Loa (eye worm) hypothetical protein 0.0028 0.0448 0.1987
Brugia malayi hypothetical protein 0.0016 0.0201 0.0894
Echinococcus granulosus calcium dependent protein kinase 0.0033 0.0552 0.2448
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0156 0.0447
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.1093 0.3137
Brugia malayi major facilitator superfamily protein 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Giardia lamblia Sugar-proton symporter 0.0016 0.0201 0.346
Trypanosoma brucei glucose transporter, putative 0.0036 0.0606 0.8651
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Mycobacterium ulcerans integral membrane transport protein 0.0016 0.0201 0.5052
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0156 0.0447
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0175 0.2494
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0016 0.0201 1
Schistosoma mansoni lysyl-tRNA synthetase 0.0026 0.0399 0.1144
Loa Loa (eye worm) major facilitator superfamily transporter 0.0016 0.0201 0.0894
Brugia malayi major facilitator superfamily protein 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trypanosoma brucei glucose transporter 2A 0.0036 0.0606 0.8651
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trichomonas vaginalis conserved hypothetical protein 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trypanosoma cruzi hexose transporter, putative 0.0019 0.027 0.386
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0026 0.0399 0.5689
Schistosoma mansoni sugar transporter 0.0016 0.0201 0.0578
Schistosoma mansoni protein kinase 0.0035 0.0597 0.1712
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.004 0.0701 1
Loa Loa (eye worm) sugar transporter 0.0115 0.2253 1
Onchocerca volvulus 0.0016 0.0201 1
Trypanosoma brucei glucose transporter 1E 0.0036 0.0606 0.8651
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0034 0.0582 0.9752
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0014 0.0156 0.0692
Trypanosoma brucei glucose transporter, putative 0.0036 0.0606 0.8651
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0035 0.0597 0.0903
Echinococcus granulosus lysyl tRNA synthetase 0.0026 0.0399 0.1769
Plasmodium falciparum calcium-dependent protein kinase 2 0.0035 0.0597 0.0597
Trypanosoma brucei sugar transporter, putative 0.0016 0.0201 0.2874
Plasmodium vivax aspartyl protease, putative 0.0014 0.0156 0.0156
Trichomonas vaginalis CAMK family protein kinase 0.0035 0.0597 0.2648
Chlamydia trachomatis proline--tRNA ligase 0.0012 0.0119 0.2978
Chlamydia trachomatis lysine--tRNA ligase 0.0026 0.0399 1
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0034 0.0582 0.2583
Brugia malayi Eukaryotic aspartyl protease family protein 0.0014 0.0156 0.0692
Schistosoma mansoni lysyl-tRNA synthetase 0.0026 0.0399 0.1144
Loa Loa (eye worm) hypothetical protein 0.0014 0.0156 0.0692
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0035 0.0597 0.2648
Brugia malayi Sugar transporter family protein 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0606 0.269
Plasmodium falciparum plasmepsin V 0.0014 0.0156 0.0156
Leishmania major hypothetical protein, conserved 0.0016 0.0201 0.2874
Trichomonas vaginalis glucose transporter, putative 0.0016 0.0201 0.0894
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.004 0.0701 0.106
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Mycobacterium tuberculosis Probable dicarboxylic acid transport integral membrane protein KgtP (dicarboxylate transporter) 0.0016 0.0201 0.6328
Onchocerca volvulus 0.0016 0.0201 1
Leishmania major protein kinase, putative 0.0035 0.0597 0.8517
Schistosoma mansoni sugar transporter 0.0016 0.0201 0.0578
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0035 0.0597 0.2648
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0156 0.0447
Onchocerca volvulus 0.0016 0.0201 1
Trichomonas vaginalis conserved hypothetical protein 0.0016 0.0201 0.0894
Mycobacterium tuberculosis Lysyl-tRNA synthetase 2 LysX 0.0022 0.0318 1
Mycobacterium leprae Probable lysyl-tRNA synthase LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.0022 0.0318 0.5469
Onchocerca volvulus 0.0016 0.0201 1
Brugia malayi Sugar transporter family protein 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Schistosoma mansoni protein kinase 0.0035 0.0597 0.1712
Schistosoma mansoni serine/threonine protein kinase 0.0035 0.0597 0.1712
Schistosoma mansoni glucose transport protein 0.0115 0.2253 0.6466
Plasmodium vivax aspartyl protease, putative 0.0014 0.0156 0.0156
Trichomonas vaginalis conserved hypothetical protein 0.0016 0.0201 0.0894
Trypanosoma brucei glucose transporter, putative 0.0036 0.0606 0.8651
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0115 0.2253 1
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0035 0.0597 0.8517
Plasmodium falciparum plasmepsin IX 0.0014 0.0156 0.0156
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0026 0.0399 0.1769
Plasmodium vivax plasmepsin IV, putative 0.0059 0.1093 0.1093
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Plasmodium vivax sugar transporter, putative 0.0016 0.0201 0.0201
Schistosoma mansoni sugar transporter 0.0016 0.0201 0.0578
Brugia malayi hypothetical protein 0.0014 0.0156 0.0692
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0606 0.8651
Plasmodium falciparum plasmepsin I 0.0059 0.1093 0.1093
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0115 0.2253 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0115 0.2253 0.3408
Loa Loa (eye worm) aspartyl protease 6 0.0014 0.0156 0.0692
Onchocerca volvulus 0.0016 0.0201 1
Trichomonas vaginalis myo-inositol transporter, putative 0.0016 0.0201 0.0894
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.1093 0.4852
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.3485 1
Toxoplasma gondii protein kinase, putative 0.0324 0.6612 1
Plasmodium falciparum proline--tRNA ligase 0.004 0.0701 0.0701
Trypanosoma brucei glucose transporter, putative 0.0036 0.0606 0.8651
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.004 0.0701 1
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0606 0.8651
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0606 0.269
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0115 0.2253 1
Treponema pallidum prolyl-tRNA synthetase 0.0012 0.0119 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0156 0.0447
Trypanosoma cruzi hexose transporter 0.0036 0.0606 0.8651
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Mycobacterium tuberculosis Probable conserved integral membrane transport protein 0.0016 0.0201 0.6328
Trypanosoma cruzi hexose transporter, putative 0.0016 0.0201 0.2874
Toxoplasma gondii sugar transporter ST1 0.0016 0.0201 0.0305
Brugia malayi hypothetical protein 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0034 0.0582 0.2583
Brugia malayi Sugar transporter family protein 0.0115 0.2253 1
Toxoplasma gondii lysine-tRNA ligase 0.0026 0.0399 0.0603
Plasmodium falciparum lysine--tRNA ligase 0.0026 0.0399 0.0399
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Onchocerca volvulus 0.0016 0.0201 1
Trichomonas vaginalis glucose transporter, putative 0.0036 0.0606 0.269
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0606 0.8651
Brugia malayi Cam kinase protein 1 0.0035 0.0597 0.2648
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Plasmodium falciparum plasmepsin VIII, putative 0.0014 0.0156 0.0156
Schistosoma mansoni glucose transport protein 0.0115 0.2253 0.6466
Schistosoma mansoni memapsin-2 (A01 family) 0.0014 0.0156 0.0447
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0156 0.0447
Plasmodium vivax hexose transporter 0.0115 0.2253 0.2253
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0175 0.2494
Plasmodium falciparum plasmepsin X 0.0014 0.0156 0.0156
Leishmania major myo-inositol/proton symporter (MIT) 0.0016 0.0201 0.2874
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.004 0.0701 1
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0034 0.0582 0.2583
Plasmodium falciparum calcium-dependent protein kinase 1 0.0035 0.0597 0.0597
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0034 0.0582 0.2583
Trichomonas vaginalis conserved hypothetical protein 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Echinococcus granulosus synaptic vesicle 2 protein 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Toxoplasma gondii sugar transporter ST3 0.0016 0.0201 0.0305
Brugia malayi Cytochrome P450 family protein 0.0015 0.0175 0.0776
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.3485 1
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.004 0.0701 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0035 0.0597 0.2648
Trichomonas vaginalis conserved hypothetical protein 0.0016 0.0201 0.0894
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0035 0.0597 0.0903
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0035 0.0597 0.2648
Entamoeba histolytica protein kinase, putative 0.0035 0.0597 1
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0034 0.0582 0.167
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0035 0.0597 0.2648
Schistosoma mansoni protein kinase 0.0035 0.0597 0.1712
Leishmania major glucose transporter, lmgt1 0.0036 0.0606 0.8651
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.1093 0.1654
Brugia malayi Pepsin A precursor 0.0014 0.0156 0.0692
Leishmania major cytochrome p450-like protein 0.0015 0.0175 0.2494
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.1093 0.4852
Mycobacterium ulcerans sugar transporter 0.0016 0.0201 0.5052
Entamoeba histolytica hypothetical protein 0.0026 0.0399 0.6679
Echinococcus granulosus solute carrier family 22 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Mycobacterium ulcerans prolyl-tRNA synthetase 0.0012 0.0119 0.2978
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0606 0.269
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0115 0.2253 1
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0035 0.0597 0.0597
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0035 0.0597 0.0597
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0115 0.2253 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0606 0.8651
Echinococcus multilocularis Sugar transporter ERD6 protein 0.0016 0.0201 0.0894
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.1093 0.4852
Echinococcus multilocularis synaptic vesicle 2 protein 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Plasmodium vivax CDK-related protein kinase 6, putative 0.0487 1 1
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0175 0.2494
Schistosoma mansoni sugar transporter 0.0016 0.0201 0.0578
Echinococcus granulosus solute carrier family 22 0.0016 0.0201 0.0894
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0115 0.2253 1
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0026 0.0399 0.1769
Entamoeba histolytica protein kinase, putative 0.0035 0.0597 1
Brugia malayi Major Facilitator Superfamily protein 0.0016 0.0201 0.0894
Trypanosoma cruzi glucose transporter, putative 0.0016 0.0201 0.2874
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trypanosoma brucei myo-inositol/proton symporter (MIT) 0.0016 0.0201 0.2874
Brugia malayi hypothetical protein 0.0016 0.0201 0.0894
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0115 0.2253 1
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0026 0.0399 0.6849
Toxoplasma gondii sugar transporter ST2 0.0016 0.0201 0.0305
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.0185 0.3724 0.5632
Toxoplasma gondii aspartyl protease 0.0014 0.0156 0.0236
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Echinococcus multilocularis solute carrier family 22 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Plasmodium falciparum major facilitator superfamily domain-containing protein, putative 0.0016 0.0201 0.0201
Echinococcus granulosus solute carrier family 22 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Plasmodium falciparum plasmepsin VII 0.0014 0.0156 0.0156
Schistosoma mansoni hypothetical protein 0.0115 0.2253 0.6466
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0014 0.0156 0.0236
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0035 0.0597 0.2648
Brugia malayi Cytochrome P450 family protein 0.0015 0.0175 0.0776
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0035 0.0597 0.2648
Trypanosoma brucei glucose transporter, putative 0.0036 0.0606 0.8651
Brugia malayi Major Facilitator Superfamily protein 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Leishmania major glucose transporter, lmgt2 0.0036 0.0606 0.8651
Plasmodium vivax plasmepsin V, putative 0.0014 0.0156 0.0156
Toxoplasma gondii aspartyl protease ASP3 0.0014 0.0156 0.0236
Trypanosoma cruzi sugar transporter, putative 0.0016 0.0201 0.2874
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0156 0.0447
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0035 0.0597 0.2648
Plasmodium falciparum calcium-dependent protein kinase 4 0.0035 0.0597 0.0597
Plasmodium vivax calcium-dependent protein kinase, putative 0.0035 0.0597 0.0597
Echinococcus multilocularis solute carrier family 22 0.0016 0.0201 0.0894
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0035 0.0597 0.0597
Echinococcus granulosus General substrate transporter 0.0099 0.1918 0.851
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0026 0.0399 0.5689
Echinococcus multilocularis General substrate transporter 0.0099 0.1918 0.851
Echinococcus multilocularis solute carrier family 22 0.0016 0.0201 0.0894
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0175 0.0776
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0035 0.0597 0.2648
Onchocerca volvulus 0.0016 0.0201 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0035 0.0597 0.2648
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Echinococcus multilocularis solute carrier family 22 0.0016 0.0201 0.0894
Echinococcus granulosus solute carrier family 22 0.0016 0.0201 0.0894
Schistosoma mansoni nuclear transcription factor X-box binding 1 (nfx1) 0.0016 0.0201 0.0578
Giardia lamblia Lysyl-tRNA synthetase 0.0026 0.0399 0.6849
Loa Loa (eye worm) hypothetical protein 0.0014 0.0156 0.0692
Onchocerca volvulus 0.0016 0.0201 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0582 0.2583
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trypanosoma brucei glucose transporter, putative 0.0036 0.0606 0.8651
Onchocerca volvulus Putative transporter 0.0016 0.0201 1
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0022 0.0333 0.1477
Onchocerca volvulus 0.0016 0.0201 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0175 0.0776
Trichomonas vaginalis sugar transport protein, putative 0.0016 0.0201 0.0894
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.004 0.0701 1
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.0014 0.016 0.0709
Trypanosoma brucei glucose transporter, putative 0.0036 0.0606 0.8651
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Onchocerca volvulus 0.0016 0.0201 1
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Echinococcus multilocularis calcium dependent protein kinase 0.0033 0.0552 0.2448
Trichomonas vaginalis glucose transporter, putative 0.0036 0.0606 0.269
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0035 0.0597 0.2648
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0034 0.0582 0.2583
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0156 0.0447
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0026 0.0399 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Schistosoma mansoni glucose transport protein 0.0115 0.2253 0.6466
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0156 0.0447
Onchocerca volvulus 0.0016 0.0201 1
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0026 0.0399 1
Loa Loa (eye worm) major facilitator superfamily transporter 0.0016 0.0201 0.0894
Plasmodium vivax aspartyl protease, putative 0.0014 0.0156 0.0156
Loa Loa (eye worm) sugar transporter 0.0016 0.0201 0.0894
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0034 0.0582 1
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Brugia malayi aspartic protease BmAsp-2, identical 0.0014 0.0156 0.0692
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894
Plasmodium falciparum hexose transporter 0.0115 0.2253 0.2253
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0115 0.2253 1
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.0185 0.3724 0.3724
Plasmodium falciparum plasmepsin III 0.0014 0.0156 0.0156
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.1093 0.1654
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0606 0.8651
Plasmodium falciparum calcium-dependent protein kinase 3 0.0035 0.0597 0.0597
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Onchocerca volvulus 0.0016 0.0201 1
Plasmodium falciparum protein kinase 7 0.0324 0.6612 0.6612
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0035 0.0597 0.0903
Loa Loa (eye worm) hypothetical protein 0.0059 0.1093 0.4852
Toxoplasma gondii transporter, major facilitator family protein 0.0016 0.0201 0.0305
Brugia malayi lysyl-tRNA synthetase 0.0026 0.0399 0.1769
Onchocerca volvulus 0.0016 0.0201 1
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Leishmania major glucose transporter/membrane transporter D2, putative 0.0036 0.0606 0.8651
Brugia malayi aspartic protease BmAsp-1, identical 0.0014 0.0156 0.0692
Plasmodium falciparum mitogen-activated protein kinase 2 0.0185 0.3724 0.3724
Plasmodium falciparum plasmepsin II 0.0059 0.1093 0.1093
Plasmodium falciparum calcium-dependent protein kinase 5 0.0035 0.0597 0.0597
Plasmodium vivax proline--tRNA ligase, putative 0.004 0.0701 0.0701
Mycobacterium ulcerans fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT 0.0016 0.0201 0.5052
Leishmania major lysyl-tRNA synthetase, putative 0.0026 0.0399 0.5689
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0606 0.269
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0175 0.4385
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Echinococcus granulosus Sugar transporter ERD6 protein 0.0016 0.0201 0.0894
Leishmania major glucose transporter, lmgt3 0.0036 0.0606 0.8651
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.2253 1
Mycobacterium tuberculosis Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.0022 0.0318 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.1093 0.4852
Trypanosoma brucei glucose transporter, putative 0.0036 0.0606 0.8651
Plasmodium vivax aspartyl proteinase, putative 0.0014 0.0156 0.0156
Echinococcus multilocularis lysyl tRNA synthetase 0.0026 0.0399 0.1769
Plasmodium falciparum plasmepsin VI 0.0059 0.1093 0.1093
Plasmodium vivax lysine--tRNA ligase, putative 0.0026 0.0399 0.0399
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0034 0.0582 0.167
Loa Loa (eye worm) hypothetical protein 0.0035 0.0597 0.2648
Schistosoma mansoni glucose transporter 0.0016 0.0201 0.0578
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.1093 0.1093
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0175 0.0776
Trichomonas vaginalis sugar transporter, putative 0.0016 0.0201 0.0894
Mycobacterium ulcerans sugar-transport integral membrane protein SugI 0.0016 0.0201 0.5052
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0894

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.007 uM Inhibition of human renin by fluorescent tGFP assay ChEMBL. 17574423
IC50 (binding) = 0.007 uM Inhibition of human renin by fluorescent tGFP assay ChEMBL. 17574423
IC50 (ADMET) = 1.9 uM Inhibition of CYP3A4 ChEMBL. 17574423
IC50 (ADMET) = 1.9 uM Inhibition of CYP3A4 ChEMBL. 17574423
IC50 (ADMET) > 30 uM Inhibition of CYP2D6 ChEMBL. 17574423
IC50 (ADMET) > 30 uM Inhibition of CYP2C9 ChEMBL. 17574423
IC50 (ADMET) > 30 uM Inhibition of CYP2D6 ChEMBL. 17574423
IC50 (ADMET) > 30 uM Inhibition of CYP2C9 ChEMBL. 17574423
Solubility = 2.3 ug ml-1 Aqueous solubility at pH 6.5 ChEMBL. 17574423
t1/2 (ADMET) > 40 min Metabolic stability in human liver microsomes ChEMBL. 17574423

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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