Detailed information for compound 1517318

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.332 | Formula: C21H14F5NO5
  • H donors: 1 H acceptors: 2 LogP: 5.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#C[C@H]([C@H]1OC(=O)NC1=O)c1ccc(cc1)Oc1ccc(cc1OC(F)F)C(F)(F)F
  • InChi: 1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,17,19H,1H3,(H,27,28,29)/t14-,17+/m0/s1
  • InChiKey: IEYUZLGWSIHESL-WMLDXEAASA-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 free fatty acid receptor 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Mus musculus free fatty acid receptor 1 Starlite/ChEMBL References
Homo sapiens calcium channel, voltage-dependent, L type, alpha 1C subunit 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
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma congolense Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei gambiense calcium channel protein, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
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
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav2A Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu Get druggable targets OG5_126791 All targets in OG5_126791
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
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
Schistosoma mansoni high voltage-activated calcium channel Cav1 Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii transporter, cation channel family protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Muscle calcium channel subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Neospora caninum hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated cation channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) voltage-dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cyclin B3 1 0.0032 0.0359 0.0795
Echinococcus multilocularis tyrosine protein kinase Src42A 0.005 0.0734 0.1663
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0096 0.1665 0.1927
Echinococcus granulosus tyrosine protein kinase Fyn 0.005 0.0734 0.0839
Echinococcus multilocularis cyclin B 0.0051 0.0752 0.1705
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0101 0.177 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0114 0.2028 0.8472
Trichomonas vaginalis cyclins, putative 0.0051 0.0752 0.3281
Loa Loa (eye worm) phosphatidylinositol 3 0.0169 0.3167 0.3167
Schistosoma mansoni voltage-gated potassium channel 0.0051 0.0748 0.1754
Trichomonas vaginalis cyclin B, putative 0.0051 0.0752 0.3281
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.002 0.0119 0.0245
Loa Loa (eye worm) hypothetical protein 0.0036 0.0432 0.0432
Trichomonas vaginalis cyclins, putative 0.0051 0.0752 0.3281
Echinococcus granulosus tyrosine kinase 0.0043 0.0594 0.0676
Loa Loa (eye worm) hypothetical protein 0.0062 0.0975 0.0975
Echinococcus multilocularis tyrosine protein kinase HCK 0.0037 0.0452 0.1009
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0032 0.0359 0.0795
Trichomonas vaginalis CMGC family protein kinase 0.0046 0.0643 0.2564
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.005 0.0734 0.1663
Brugia malayi protein-tyrosine kinase 0.0043 0.0594 0.2434
Loa Loa (eye worm) voltage-dependent calcium channel 0.0022 0.0162 0.0162
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0051 0.0752 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.002 0.0119 0.0237
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0065 0.1042 0.2378
Echinococcus multilocularis cyclin dependent kinase 1 0.0046 0.0643 0.1454
Echinococcus multilocularis tyrosine protein kinase Blk 0.0043 0.0594 0.134
Schistosoma mansoni cyclins 0.0032 0.0359 0.0822
Echinococcus multilocularis tyrosine protein kinase Srms 0.0043 0.0594 0.134
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0034 0.0395 0.0925
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0556 0.1988
Echinococcus multilocularis tyrosine protein kinase Fgr 0.005 0.0734 0.1663
Trypanosoma cruzi cdc2-related kinase 3 0.0046 0.0643 0.2155
Echinococcus multilocularis Immunoglobulin 0.005 0.0718 0.1627
Echinococcus multilocularis c src tyrosine kinase 0.002 0.0119 0.0237
Schistosoma mansoni tyrosine kinase 0.005 0.0734 0.172
Loa Loa (eye worm) hypothetical protein 0.005 0.0718 0.0718
Echinococcus multilocularis cyclin dependent kinase 6 0.0174 0.3262 0.7526
Echinococcus multilocularis cyclin dependent kinase 1 0.0046 0.0643 0.1454
Loa Loa (eye worm) hypothetical protein 0.0096 0.1665 0.1665
Loa Loa (eye worm) hypothetical protein 0.005 0.0718 0.0718
Echinococcus multilocularis tyrosine protein kinase Src64B 0.005 0.0734 0.1663
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0046 0.0643 0.0643
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0101 0.177 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0046 0.0643 0.1454
Trypanosoma brucei cdc2-related kinase 3 0.0046 0.0643 0.4726
Trichomonas vaginalis cyclin B, putative 0.0051 0.0752 0.3281
Echinococcus multilocularis cyclins 0.0032 0.0359 0.0795
Trypanosoma cruzi cyclin, putative 0.0051 0.0752 0.2911
Loa Loa (eye worm) hypothetical protein 0.0065 0.1042 0.1042
Trypanosoma cruzi cyclin, putative 0.0051 0.0752 0.2911
Echinococcus multilocularis tyrosine protein kinase Fyn 0.005 0.0734 0.1663
Echinococcus granulosus tyrosine protein kinase Blk 0.0043 0.0594 0.0676
Brugia malayi Tyrosine-protein kinase abl-1 0.0131 0.2391 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.005 0.0734 0.1663
Loa Loa (eye worm) hypothetical protein 0.0041 0.0544 0.0544
Echinococcus granulosus cyclin b3 0.0032 0.0359 0.0401
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0096 0.1665 0.3822
Trichomonas vaginalis cyclin B, putative 0.0051 0.0752 0.3281
Trypanosoma brucei cdc2-related kinase 1 0.0046 0.0643 0.4726
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.019 0.3588 0.4177
Trichomonas vaginalis cyclins, putative 0.0051 0.0752 0.3281
Trichomonas vaginalis cyclin D, putative 0.0032 0.0359 0.0688
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0034 0.0395 0.0908
Echinococcus multilocularis cyclins 0.0032 0.0359 0.0795
Schistosoma mansoni voltage-gated potassium channel 0.0051 0.0748 0.1754
Schistosoma mansoni tyrosine kinase 0.0108 0.1915 0.4554
Trichomonas vaginalis cyclins, putative 0.0032 0.0359 0.0688
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0046 0.0643 0.0643
Loa Loa (eye worm) TK protein kinase 0.0043 0.0594 0.0594
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0069 0.1123 0.5729
Trichomonas vaginalis cyclin D, putative 0.0032 0.0359 0.0688
Echinococcus granulosus tyrosine protein kinase Fyn 0.005 0.0734 0.0839
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0049 0.0701 0.9097
Giardia lamblia G2/mitotic-specific cyclin B 0.0051 0.0752 1
Echinococcus granulosus cyclin B3 1 0.0032 0.0359 0.0401
Giardia lamblia Hypothetical protein 0.0032 0.0359 0.3046
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0096 0.1665 0.3822
Toxoplasma gondii transporter, cation channel family protein 0.0022 0.0162 0.1833
Plasmodium falciparum protein kinase 5 0.0046 0.0643 1
Schistosoma mansoni cyclin B3 0.0032 0.0359 0.0822
Loa Loa (eye worm) hypothetical protein 0.0022 0.0162 0.0162
Loa Loa (eye worm) hypothetical protein 0.0088 0.15 0.15
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0034 0.0395 0.0254
Echinococcus multilocularis neuroglian 0.0055 0.0831 0.1888
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0065 0.1042 0.4319
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0096 0.1665 0.1927
Echinococcus granulosus tyrosine protein kinase HCK 0.0037 0.0452 0.0509
Echinococcus granulosus tyrosine protein kinase Lyn 0.0052 0.0773 0.0884
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0047 0.0664 0.2727
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0046 0.0643 0.0643
Trypanosoma cruzi cdc2-related kinase 1 0.0046 0.0643 0.2155
Trichomonas vaginalis cyclin B, putative 0.0051 0.0752 0.3281
Loa Loa (eye worm) hypothetical protein 0.005 0.0718 0.0718
Brugia malayi Cyclin, N-terminal domain containing protein 0.0051 0.0752 0.3098
Loa Loa (eye worm) hypothetical protein 0.0051 0.0752 0.0752
Echinococcus multilocularis voltage dependent calcium channel 0.0096 0.1665 0.3822
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0045 0.062 0.185
Trypanosoma cruzi cdc2-related kinase 1 0.0046 0.0643 0.2155
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.005 0.0734 0.0839
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.005 0.0734 0.0839
Echinococcus granulosus neuroglian 0.0055 0.0831 0.0952
Echinococcus granulosus tyrosine protein kinase Fyn 0.005 0.0734 0.0839
Echinococcus multilocularis sodium channel protein 0.0042 0.057 0.1284
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0047 0.0664 0.0757
Trypanosoma cruzi cyclin 6, putative 0.0051 0.0752 0.2911
Schistosoma mansoni tyrosine kinase 0.0019 0.0093 0.0184
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0032 0.0359 0.0401
Loa Loa (eye worm) hypothetical protein 0.0015 0.0017 0.0017
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0065 0.1042 0.1199
Echinococcus multilocularis cyclin dependent kinase 0.0046 0.0643 0.1454
Schistosoma mansoni nephrin 0.0055 0.0831 0.1953
Plasmodium vivax protein kinase Crk2 0.0046 0.0643 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0054 0.0054
Loa Loa (eye worm) TK protein kinase 0.0114 0.2028 0.2028
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.005 0.0734 0.1663
Brugia malayi hypothetical protein 0.005 0.0718 0.2955
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.008 0.1348 0.7009
Echinococcus multilocularis tyrosine protein kinase Abl 0.0101 0.1782 0.4094
Trichomonas vaginalis CMGC family protein kinase 0.0046 0.0643 0.2564
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0034 0.0395 0.0426
Loa Loa (eye worm) hypothetical protein 0.005 0.0718 0.0718
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.0462 0.1033
Brugia malayi Protein kinase domain containing protein 0.0046 0.0643 0.264
Schistosoma mansoni Neurotrimin precursor (hNT) 0.005 0.0718 0.1683
Toxoplasma gondii hypothetical protein 0.0024 0.0201 0.2495
Loa Loa (eye worm) phosphatidylinositol 3 0.0031 0.0334 0.0334
Echinococcus granulosus cyclins 0.0032 0.0359 0.0401
Trypanosoma cruzi CYC2-like cyclin, putative 0.0051 0.0752 0.2911
Schistosoma mansoni vesicular amine transporter 0.0055 0.0826 0.1942
Loa Loa (eye worm) hypothetical protein 0.0019 0.0097 0.0097
Brugia malayi SRC-1 0.005 0.0734 0.302
Echinococcus granulosus cyclins 0.0032 0.0359 0.0401
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0034 0.0395 0.0925
Echinococcus multilocularis basement membrane specific heparan sulfate 0.005 0.0718 0.1627
Loa Loa (eye worm) hypothetical protein 0.005 0.0718 0.0718
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0096 0.1665 0.3953
Echinococcus multilocularis cyclins 0.0032 0.0359 0.0795
Echinococcus multilocularis tyrosine protein kinase Fyn 0.005 0.0734 0.1663
Trichomonas vaginalis cyclin B, putative 0.0032 0.0359 0.0688
Echinococcus granulosus cyclin B 0.0051 0.0752 0.086
Echinococcus multilocularis tyrosine protein kinase Fyn 0.005 0.0734 0.1663
Loa Loa (eye worm) hypothetical protein 0.0044 0.0605 0.0605
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0098 0.1708 0.9566
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0096 0.1665 0.6941
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0556 0.1988
Entamoeba histolytica protein kinase, putative 0.0037 0.0452 0.0653
Trichomonas vaginalis cyclins, putative 0.0051 0.0752 0.3281
Brugia malayi Cyclin, N-terminal domain containing protein 0.0051 0.0752 0.3098
Schistosoma mansoni cell adhesion molecule 0.0057 0.0862 0.2028
Echinococcus granulosus cyclins 0.0032 0.0359 0.0401
Loa Loa (eye worm) cyclin domain-containing protein 0.0032 0.0359 0.0359
Trichomonas vaginalis CMGC family protein kinase 0.0046 0.0643 0.2564
Echinococcus granulosus fibroblast growth factor receptor 4 0.0108 0.1915 0.2221
Loa Loa (eye worm) calcium channel 0.0096 0.1665 0.1665
Brugia malayi cell division control protein 2 homolog 0.0046 0.0643 0.264
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0089 0.1523 0.6346
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0057 0.0862 0.0989
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0101 0.177 1
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0433 0.8567 1
Echinococcus granulosus cyclin dependent kinase 1 0.0046 0.0643 0.0733
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0063 0.0994 0.0994
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0101 0.177 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0047 0.0664 0.1502
Echinococcus granulosus cyclins 0.0032 0.0359 0.0401
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0096 0.1665 0.3822
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0101 0.177 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0862 0.0862
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0096 0.1665 0.3953
Trichomonas vaginalis cyclin B3, putative 0.0032 0.0359 0.0688
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.019 0.3588 0.8567
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0264 0.0264
Echinococcus granulosus Immunoglobulin 0.005 0.0718 0.082
Echinococcus granulosus tyrosine protein kinase Src64B 0.005 0.0734 0.0839
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0047 0.0664 0.0664
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0043 0.0594 0.0676
Schistosoma mansoni tyrosine kinase 0.002 0.0119 0.0245
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0046 0.0643 1
Echinococcus granulosus twitchin 0.0057 0.087 0.0998
Brugia malayi Fibronectin type III domain containing protein 0.005 0.0718 0.2955
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.0994 0.4118
Brugia malayi Cyclin, N-terminal domain containing protein 0.0032 0.0359 0.1444
Echinococcus granulosus roundabout 2 0.0062 0.0975 0.1121
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0059 0.092 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0101 0.177 0.7383
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 0.0462 0.0521
Entamoeba histolytica cell division protein kinase 2, putative 0.0046 0.0643 0.2014
Entamoeba histolytica cell division protein kinase 2, putative 0.0046 0.0643 0.2014
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0069 0.1123 0.5729
Echinococcus multilocularis cyclin b3 0.0032 0.0359 0.0795
Echinococcus multilocularis cyclins 0.0032 0.0359 0.0795
Loa Loa (eye worm) TK protein kinase 0.0037 0.0452 0.0452
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0034 0.0395 0.1595
Onchocerca volvulus 0.0051 0.0752 0.5
Schistosoma mansoni tyrosine kinase 0.002 0.0119 0.0245
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0034 0.0395 0.0254
Echinococcus multilocularis cyclins 0.0032 0.0359 0.0795
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0594 0.134
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0359 0.0688
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0718 0.2955
Echinococcus multilocularis Immunoglobulin 0.005 0.0718 0.1627
Schistosoma mansoni serine/threonine protein kinase 0.0046 0.0643 0.1503
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0108 0.1915 0.4403
Trypanosoma cruzi cdc2-related kinase 3 0.0046 0.0643 0.2155
Loa Loa (eye worm) hypothetical protein 0.0051 0.0752 0.0752
Echinococcus granulosus defective proboscis extension response 0.005 0.0718 0.082
Schistosoma mansoni cyclin B 0.0051 0.0752 0.1764
Entamoeba histolytica hypothetical protein 0.008 0.1348 0.7009
Schistosoma mansoni serine/threonine protein kinase 0.0174 0.3262 0.7784
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0101 0.177 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.0264 0.104
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0034 0.0395 0.0925
Echinococcus granulosus tyrosine protein kinase Src42A 0.005 0.0734 0.0839
Echinococcus granulosus cyclin dependent kinase 0.0046 0.0643 0.0733
Echinococcus granulosus voltage dependent calcium channel 0.0022 0.0162 0.017
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0108 0.1915 0.4403
Trichomonas vaginalis cyclin A, putative 0.0051 0.0752 0.3281
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0096 0.1665 0.1927
Schistosoma mansoni tyrosine kinase 0.0219 0.4186 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0096 0.1665 0.3822
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0059 0.092 0.4084
Entamoeba histolytica cyclin, putative 0.0051 0.0752 0.2784
Echinococcus granulosus cyclins 0.0032 0.0359 0.0401
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0042 0.057 0.0648
Trypanosoma brucei mitotic cyclin 6 0.0051 0.0752 0.6795
Schistosoma mansoni serine/threonine protein kinase 0.0046 0.0643 0.1503
Schistosoma mansoni voltage-gated cation channel 0.0096 0.1665 0.3953
Loa Loa (eye worm) hypothetical protein 0.0062 0.0975 0.0975
Giardia lamblia Kinase, CMGC CDK 0.0046 0.0643 0.8077
Echinococcus multilocularis voltage dependent calcium channel 0.0096 0.1665 0.3822
Leishmania major cyclin 0.0051 0.0752 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0101 0.1782 0.7435
Echinococcus granulosus voltage dependent calcium channel 0.0096 0.1665 0.1927
Loa Loa (eye worm) TK/ABL protein kinase 0.0226 0.4329 0.4329
Echinococcus multilocularis roundabout 2 0.0062 0.0975 0.2222
Echinococcus multilocularis cyclins 0.0032 0.0359 0.0795
Echinococcus granulosus cyclin dependent kinase 5 0.0046 0.0643 0.0733
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0226 0.4329 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0226 0.4329 0.5043
Loa Loa (eye worm) hypothetical protein 0.0017 0.0054 0.0054
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.019 0.3588 0.8283
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.005 0.0718 0.1683
Giardia lamblia Kinase, CMGC CDK 0.0046 0.0643 0.8077
Echinococcus multilocularis cyclins 0.0032 0.0359 0.0795
Loa Loa (eye worm) hypothetical protein 0.005 0.0718 0.0718
Echinococcus granulosus c src tyrosine kinase 0.002 0.0119 0.012
Echinococcus granulosus cyclin dependent kinase 6 0.0174 0.3262 0.3796
Echinococcus granulosus tyrosine protein kinase Btk29A 0.002 0.0119 0.012
Loa Loa (eye worm) SRC-1 0.005 0.0734 0.0734
Schistosoma mansoni tyrosine kinase 0.005 0.0734 0.172
Giardia lamblia Cyclin A 0.0032 0.0359 0.3046
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0046 0.0643 0.0733
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0108 0.1915 0.2221

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 42.6 uM.hr.Kg/mg Normalized AUC in po dosed mouse ChEMBL. 21514824
CL (ADMET) = 0.85 ml/min.kg Plasma clearance in mouse ChEMBL. 21514824
Cmax (ADMET) = 5.5 uM Cmax in mouse ChEMBL. 21514824
EC50 (functional) = 130 nM Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay ChEMBL. 21514824
EC50 (functional) = 136 nM Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay ChEMBL. 21514824
F (ADMET) = 93 % Oral bioavailability in mouse ChEMBL. 21514824
IC50 (binding) = 151 nM Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay ChEMBL. 21514824
IC50 (ADMET) = 2.4 uM Inhibition of CYP2C9 ChEMBL. 21514824
IC50 (binding) = 3.4 uM Inhibition of human ERG ChEMBL. 21514824
IC50 (binding) = 5.1 uM Inhibition of Cav1.2 calcium channel ChEMBL. 21514824
IC50 (ADMET) > 50 uM Inhibition of CYP2D6 ChEMBL. 21514824
IC50 (ADMET) > 50 uM Inhibition of CYP3A4 ChEMBL. 21514824
T1/2 (ADMET) = 7 hr Half life in mouse ChEMBL. 21514824
Tmax (ADMET) = 4.7 hr Tmax in mouse ChEMBL. 21514824
Vd (ADMET) = 0.47 L/Kg Volume of distribution in mouse ChEMBL. 21514824

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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