Detailed information for compound 143862

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 647.713 | Formula: C31H43F2N7O6
  • H donors: 4 H acceptors: 8 LogP: 2.72 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(CC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1nccnc1)F
  • InChi: 1S/C31H43F2N7O6/c1-15(2)23(38-27(42)21-13-34-10-11-35-21)28(43)39-24(16(3)4)31(46)40-14-17-6-5-7-19(17)25(40)29(44)37-20(12-22(32)33)26(41)30(45)36-18-8-9-18/h10-11,13,15-20,22-25H,5-9,12,14H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t17-,19-,20?,23-,24-,25-/m0/s1
  • InChiKey: HYVLYYPWCWLTTF-WZPFJYAPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human rhinovirus sp. Human rhinovirus A protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0301 0.0935
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.1891 0.1638
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0075 0.1052 0.1357
Loa Loa (eye worm) CXXC zinc finger family protein 0.0089 0.1317 0.237
Loa Loa (eye worm) cysteine protease 0.0075 0.1052 0.1886
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0301 0.0665
Brugia malayi F/Y-rich N-terminus family protein 0.0032 0.023 0.0497
Entamoeba histolytica cysteine proteinase, putative 0.0041 0.0401 0.2733
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0023 0.0059 0.0052
Brugia malayi cathepsin F-like cysteine proteinase 0.0023 0.0058 0.0092
Schistosoma mansoni ap endonuclease 0.0094 0.1415 0.1834
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.4009 0.3822
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0386 0.2629
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0075 0.1052 0.1886
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0302 0.0371
Trypanosoma cruzi ISWI complex protein 0.0031 0.0205 0.0616
Loa Loa (eye worm) latrophilin receptor protein 2 0.0063 0.0818 0.1458
Echinococcus granulosus importin subunit beta 1 0.0029 0.0165 0.0191
Loa Loa (eye worm) PHD-finger family protein 0.0042 0.041 0.0714
Loa Loa (eye worm) hypothetical protein 0.0036 0.0302 0.0516
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0241 0.0291
Plasmodium falciparum glutathione reductase 0.0052 0.0612 0.4245
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.02 0.3418 0.8039
Onchocerca volvulus 0.0036 0.0302 0.0148
Mycobacterium tuberculosis Probable oxidoreductase 0.0133 0.2145 0.19
Loa Loa (eye worm) hypothetical protein 0.02 0.3418 0.6207
Entamoeba histolytica hypothetical protein 0.0023 0.0061 0.0296
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Brugia malayi glutathione reductase 0.0052 0.0612 0.1402
Entamoeba histolytica cysteine proteinase 1, putative 0.0041 0.0401 0.2733
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0301 0.0369
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0165 0.0191
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0155 0.2571 0.3351
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0063 0.0818 0.1048
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Onchocerca volvulus Cathepsin L homolog 0.0075 0.1052 0.1982
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.2708 0.3531
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0234 0.408 0.5333
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0068 0.0905 0.2949
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0094 0.1415 0.1148
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0301 0.0694
Echinococcus multilocularis cysteine protease 0.0075 0.1052 0.1357
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0302 0.0371
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0302 0.094
Leishmania major trypanothione reductase 0.0052 0.0612 0.3087
Schistosoma mansoni hypothetical protein 0.0334 0.5988 0.7839
Leishmania major hypothetical protein, conserved 0.0025 0.0096 0.0397
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Echinococcus granulosus dnaJ subfamily B 0.0421 0.7633 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Loa Loa (eye worm) hypothetical protein 0.0052 0.0608 0.1075
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0096 0.0397
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0061 0.0137
Echinococcus granulosus cysteine protease 0.0041 0.0401 0.0501
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0234 0.408 0.5333
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0241 0.0738
Onchocerca volvulus 0.0094 0.1403 0.2839
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0094 0.1415 1
Loa Loa (eye worm) fibroinase 0.0075 0.1052 0.1886
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Echinococcus granulosus fetal alzheimer antigen falz 0.0051 0.0581 0.0738
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0179 0.3024 0.3946
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0234 0.408 0.5333
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.1891 0.1638
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0179 0.3024 0.3946
Leishmania major importin beta-1 subunit, putative 0.0023 0.0061 0.0215
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0301 0.0694
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0094 0.1415 0.7274
Loa Loa (eye worm) cathepsin B 0.0068 0.0905 0.1618
Brugia malayi MH2 domain containing protein 0.0243 0.4247 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0023 0.0058 0.0092
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0234 0.408 0.9604
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Echinococcus granulosus zinc finger protein 0.0048 0.0537 0.068
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0075 0.1052 0.2428
Schistosoma mansoni hypothetical protein 0.0063 0.0818 0.1048
Schistosoma mansoni cathepsin F (C01 family) 0.0052 0.0608 0.0773
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Trichomonas vaginalis ran, putative 0.0021 0.002 0.0045
Brugia malayi Cathepsin L-like precursor 0.0023 0.0058 0.0092
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0041 0.0401 0.0925
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0094 0.1415 1
Trypanosoma cruzi cysteine peptidase, putative 0.0075 0.1052 0.3438
Echinococcus granulosus cathepsin L cysteine protease 0.0041 0.0401 0.0501
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0302 0.0697
Echinococcus multilocularis cathepsin b 0.0179 0.3024 0.3946
Echinococcus granulosus cathepsin l1 0.0052 0.0608 0.0773
Leishmania major cathepsin L-like protease 0.0075 0.1052 0.5382
Echinococcus multilocularis cathepsin L cysteine protease 0.0075 0.1052 0.1357
Trypanosoma cruzi cruzipain precursor, putative 0.0023 0.0058 0.0129
Schistosoma mansoni alpha-glucosidase 0.014 0.2277 0.2965
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Loa Loa (eye worm) hypothetical protein 0.0075 0.1052 0.1886
Echinococcus multilocularis cathepsin b 0.0179 0.3024 0.3946
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0051 0.0581 0.0738
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.1891 0.1638
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0041 0.0401 0.127
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0094 0.1415 0.1834
Onchocerca volvulus 0.0075 0.1052 0.1982
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Entamoeba histolytica cysteine proteinase, putative 0.0041 0.0401 0.2733
Onchocerca volvulus 0.0075 0.1052 0.1982
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0035 0.0272 0.0332
Schistosoma mansoni cathepsin s 0.0023 0.0058 0.0051
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0096 0.0253
Brugia malayi RNA, U transporter 1 0.0082 0.1181 0.2747
Trypanosoma cruzi major cysteine proteinase, putative 0.0064 0.0843 0.2742
Treponema pallidum exodeoxyribonuclease (exoA) 0.0094 0.1415 0.5
Leishmania major cathepsin L-like protease 0.0122 0.1939 1
Trypanosoma brucei glucosidase, putative 0.0036 0.0301 0.1464
Onchocerca volvulus 0.0248 0.4334 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0094 0.1415 0.4646
Echinococcus multilocularis cathepsin L cysteine protease 0.0075 0.1052 0.1357
Entamoeba histolytica cysteine proteinase, putative 0.0041 0.0401 0.2733
Plasmodium falciparum cysteine proteinase falcipain 3 0.0075 0.1052 0.7399
Schistosoma mansoni cathepsin F (C01 family) 0.0075 0.1052 0.1357
Schistosoma mansoni hypothetical protein 0.0042 0.041 0.0513
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.0612 0.1972
Plasmodium vivax vivapain-2 0.0075 0.1052 0.7399
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Plasmodium vivax unspecified product 0.0023 0.0058 0.0277
Brugia malayi Cathepsin L-like precursor 0.0075 0.1052 0.2443
Loa Loa (eye worm) hypothetical protein 0.0036 0.0302 0.0516
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0029 0.0163 0.0188
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Loa Loa (eye worm) hypothetical protein 0.0036 0.0302 0.0516
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Brugia malayi beta-lactamase family protein 0.0036 0.0302 0.0668
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0272 0.0332
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0075 0.1052 0.2428
Schistosoma mansoni hypothetical protein 0.0136 0.2214 0.2883
Loa Loa (eye worm) hypothetical protein 0.0029 0.0165 0.0266
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0302 0.0697
Onchocerca volvulus 0.0036 0.0302 0.0148
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0301 0.0694
Plasmodium vivax importin-beta 2, putative 0.0029 0.0165 0.1042
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.2708 0.491
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0094 0.1415 0.1834
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0179 0.3024 0.3946
Brugia malayi Cathepsin L-like precursor 0.0052 0.0608 0.1393
Onchocerca volvulus 0.0089 0.1317 0.2629
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0234 0.408 0.7415
Brugia malayi Thioredoxin reductase 0.0052 0.0612 0.1402
Echinococcus multilocularis snurportin 1 0.0308 0.5495 0.7192
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0302 0.0668
Schistosoma mansoni importin beta-1 0.0029 0.0165 0.0191
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0023 0.0058 0.0071
Giardia lamblia Cathepsin B precursor 0.0068 0.0905 0.6346
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0023 0.0059 0.0052
Toxoplasma gondii ABC1 family protein 0.0036 0.0302 0.094
Trypanosoma brucei trypanothione reductase 0.0052 0.0612 0.3087
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0241 0.0291
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Trypanosoma cruzi ISWI complex protein 0.0031 0.0205 0.0616
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0234 0.408 0.5333
Plasmodium falciparum cysteine proteinase falcipain 1 0.0041 0.0401 0.2733
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0302 0.0516
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0301 0.0694
Onchocerca volvulus 0.0036 0.0302 0.0148
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0096 0.0545
Brugia malayi beta-lactamase 0.0036 0.0302 0.0668
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0302 0.2023
Echinococcus multilocularis dnaJ subfamily B 0.0421 0.7633 1
Echinococcus granulosus cpg binding protein 0.0098 0.1488 0.1929
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0301 0.0935
Loa Loa (eye worm) hypothetical protein 0.0036 0.0302 0.0516
Leishmania major cathepsin L-like protease 0.0075 0.1052 0.5382
Loa Loa (eye worm) hypothetical protein 0.0023 0.0058 0.0071
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0183 0.0214
Trypanosoma cruzi cysteine peptidase, putative 0.0023 0.0058 0.0129
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0191 0.3249 0.4241
Onchocerca volvulus 0.0052 0.0608 0.0896
Echinococcus multilocularis cathepsin L 0.0041 0.0401 0.0501
Loa Loa (eye worm) beta-lactamase 0.0036 0.0302 0.0516
Entamoeba histolytica cysteine proteinase 2 0.0041 0.0401 0.2733
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.0612 0.1082
Brugia malayi Cathepsin L-like precursor 0.0052 0.0608 0.1393
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.0612 0.0778
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0302 0.0697
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0075 0.1052 0.1886
Brugia malayi Importin beta-1 subunit 0.0029 0.0165 0.0344
Brugia malayi cathepsin B-like cysteine proteinase 0.0179 0.3024 0.7107
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0386 0.2629
Trichomonas vaginalis ap endonuclease, putative 0.0094 0.1415 0.3266
Plasmodium vivax unspecified product 0.0041 0.0401 0.2733
Trichomonas vaginalis esterase, putative 0.0036 0.0302 0.0697
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Trichomonas vaginalis ap endonuclease, putative 0.0094 0.1415 0.3266
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0096 0.0253
Loa Loa (eye worm) histone methyltransferase 0.0029 0.0163 0.0262
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.013 0.2085 0.2714
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.0548 0.1759
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0165 0.0758
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0041 0.0401 0.1988
Mycobacterium ulcerans epoxide hydrolase EphA 0.0169 0.2834 0.2611
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.0548 0.1265
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0608 0.1404
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0099 0.1495 0.491
Loa Loa (eye worm) hypothetical protein 0.0179 0.3024 0.5487
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.013 0.2085 0.2714
Trypanosoma cruzi cysteine peptidase, putative 0.0122 0.1939 0.6388
Schistosoma mansoni cpg binding protein 0.0098 0.1488 0.1929
Brugia malayi latrophilin 2 splice variant baaae 0.0136 0.2214 0.5192
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0548 0.0694
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0073 0.1001 0.1289
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0119 0.1891 0.8621
Brugia malayi Cathepsin L-like precursor 0.0075 0.1052 0.2443
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.2708 0.6359
Plasmodium vivax vivapain-2 0.0075 0.1052 0.7399
Toxoplasma gondii thioredoxin reductase 0.0052 0.0612 0.1972
Echinococcus granulosus cathepsin b 0.0179 0.3024 0.3946
Echinococcus granulosus cathepsin b 0.0179 0.3024 0.3946
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.0612 0.0778
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0133 0.2145 0.19
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Brugia malayi beta-lactamase family protein 0.0036 0.0302 0.0668
Echinococcus granulosus cathepsin L 0.0041 0.0401 0.0501
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0548 0.3786
Leishmania major cathepsin L-like protease 0.0075 0.1052 0.5382
Brugia malayi Calcitonin receptor-like protein seb-1 0.02 0.3418 0.8039
Brugia malayi cathepsin L-like precursor 0.0052 0.0608 0.1393
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0301 0.2013
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0068 0.0905 0.1164
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0068 0.0905 0.4616
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0301 0.0694
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0094 0.1415 0.7274
Plasmodium vivax vivapain-3 0.0041 0.0401 0.2733
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0094 0.1415 0.5
Leishmania major hypothetical protein, conserved 0.0031 0.0205 0.0964
Brugia malayi hypothetical protein 0.0025 0.0096 0.018
Schistosoma mansoni hypothetical protein 0.0063 0.0818 0.1048
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Echinococcus multilocularis cpg binding protein 0.0098 0.1488 0.1929
Brugia malayi Latrophilin receptor protein 2 0.0063 0.0818 0.1888
Schistosoma mansoni alpha glucosidase 0.0036 0.0301 0.0369
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0133 0.2145 0.19
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0094 0.1415 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0061 0.014
Loa Loa (eye worm) pigment dispersing factor receptor c 0.02 0.3418 0.6207
Trichomonas vaginalis set domain proteins, putative 0.0248 0.4334 1
Brugia malayi Bromodomain containing protein 0.0161 0.2676 0.6284
Trypanosoma cruzi cysteine peptidase, putative 0.0041 0.0401 0.127
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0094 0.1415 1
Brugia malayi Bromodomain containing protein 0.0081 0.1162 0.2703
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0096 0.0253
Toxoplasma gondii cathepsin B 0.0068 0.0905 0.2948
Leishmania major cathepsin L-like protease 0.0075 0.1052 0.5382
Toxoplasma gondii histone lysine methyltransferase SET1 0.0179 0.3024 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0301 0.0694
Brugia malayi exodeoxyribonuclease III family protein 0.0094 0.1415 0.3302
Schistosoma mansoni zinc finger protein 0.0031 0.0205 0.0243
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Brugia malayi Cathepsin L-like cysteine proteinase 0.0052 0.0608 0.1393
Loa Loa (eye worm) glutathione reductase 0.0052 0.0612 0.1082
Echinococcus granulosus histone lysine methyltransferase setb 0.0067 0.09 0.1156
Loa Loa (eye worm) hypothetical protein 0.0067 0.09 0.1607
Leishmania major cathepsin L-like protease 0.0075 0.1052 0.5382
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0075 0.1052 0.1357
Mycobacterium tuberculosis Probable reductase 0.0119 0.1891 0.1638
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0302 0.1472
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0301 0.0694
Plasmodium falciparum thioredoxin reductase 0.0052 0.0612 0.4245
Echinococcus granulosus cathepsin l1 0.0075 0.1052 0.1357
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0301 0.0935
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Loa Loa (eye worm) ctsf protein 0.0075 0.1052 0.1886
Echinococcus granulosus methyl CpG binding domain protein 2 0.0035 0.0272 0.0332
Loa Loa (eye worm) hypothetical protein 0.0052 0.0608 0.1075
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.0548 0.1759
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0029 0.0163 0.0188
Schistosoma mansoni hypothetical protein 0.0031 0.0205 0.0243
Echinococcus multilocularis zinc finger protein 0.0048 0.0537 0.068
Entamoeba histolytica cysteine protease, putative 0.0075 0.1052 0.7399
Loa Loa (eye worm) hypothetical protein 0.0086 0.1256 0.2259
Onchocerca volvulus 0.0075 0.1052 0.1982
Loa Loa (eye worm) hypothetical protein 0.0025 0.0096 0.0139
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0075 0.1052 0.7399
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0063 0.0818 0.1888
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0041 0.0401 0.0501
Brugia malayi Pre-SET motif family protein 0.0033 0.0241 0.0525
Loa Loa (eye worm) hypothetical protein 0.0036 0.0302 0.0516
Schistosoma mansoni hypothetical protein 0.0421 0.7633 1
Trypanosoma cruzi cysteine peptidase, putative 0.0122 0.1939 0.6388
Mycobacterium ulcerans short chain dehydrogenase 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0068 0.0905 0.4616
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.09 0.1156
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0272 0.0332
Echinococcus granulosus mixed lineage leukemia protein mll 0.0023 0.0059 0.0052
Loa Loa (eye worm) acetyltransferase 0.0155 0.2571 0.4659
Leishmania major cathepsin L-like protease 0.0122 0.1939 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0302 0.094
Brugia malayi Cathepsin L-like precursor 0.0075 0.1052 0.2443
Brugia malayi Pre-SET motif family protein 0.0218 0.3765 0.8861
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0041 0.0401 0.0501
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0096 0.0545
Schistosoma mansoni cpg binding protein 0.0089 0.1317 0.1705
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0234 0.408 0.5333
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Schistosoma mansoni cathepsin F (C01 family) 0.0075 0.1052 0.1357
Echinococcus granulosus cathepsin l cysteine peptidase 0.0075 0.1052 0.1357
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0063 0.0818 0.1048
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0301 0.0369
Trypanosoma cruzi cysteine proteinase, putative 0.0041 0.0401 0.127
Toxoplasma gondii exonuclease III APE 0.0094 0.1415 0.4646
Onchocerca volvulus Cathepsin L homolog 0.0075 0.1052 0.1982
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0067 0.09 0.1156
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0133 0.2145 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0063 0.0818 0.1048
Trypanosoma cruzi cysteine protease, putative 0.0041 0.0401 0.127
Loa Loa (eye worm) hypothetical protein 0.0023 0.0058 0.0071
Trypanosoma cruzi cruzipain precursor, putative 0.0122 0.1939 0.6388
Giardia lamblia Cathepsin B precursor 0.0068 0.0905 0.6346
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0302 0.0371
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.0548 0.1265
Entamoeba histolytica cysteine proteinase, putative 0.0075 0.1052 0.7399
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0241 0.0291
Schistosoma mansoni ap endonuclease 0.0094 0.1415 0.1834
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.2708 0.3531
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.0612 0.032
Onchocerca volvulus 0.0075 0.1052 0.1982
Brugia malayi Papain family cysteine protease containing protein 0.0041 0.0401 0.0902
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0068 0.0905 0.2089
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0234 0.408 0.5333
Echinococcus granulosus snurportin 1 0.0308 0.5495 0.7192
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Brugia malayi Cathepsin L-like precursor 0.0075 0.1052 0.2443
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0051 0.0581 0.0738
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0165 0.0484
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0023 0.0059 0.0052
Schistosoma mansoni hypothetical protein 0.0308 0.5495 0.7192
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0179 0.3024 0.3946
Plasmodium vivax vivapain-1 0.0041 0.0401 0.2733
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0179 0.3024 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1427 0.2571
Brugia malayi Cathepsin L-like precursor 0.0075 0.1052 0.2443
Loa Loa (eye worm) hypothetical protein 0.0023 0.0058 0.0071
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0169 0.2834 0.2611
Loa Loa (eye worm) hypothetical protein 0.0143 0.2343 0.4244
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0075 0.1052 0.7399
Leishmania major hypothetical protein, conserved 0.0036 0.0302 0.1472
Echinococcus multilocularis GPCR, family 2 0.0063 0.0818 0.1048
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.1891 0.1638
Plasmodium vivax glutathione reductase, putative 0.0052 0.0612 0.4245
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.0612 0.4245
Onchocerca volvulus 0.0075 0.1052 0.1982
Brugia malayi Papain family cysteine protease containing protein 0.0041 0.0401 0.0902
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0094 0.1415 0.1148
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0073 0.1001 0.1289
Brugia malayi CXXC zinc finger family protein 0.0089 0.1317 0.307
Schistosoma mansoni alpha-glucosidase 0.014 0.2277 0.2965
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0302 0.0697
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Loa Loa (eye worm) transcription factor SMAD2 0.0243 0.4247 0.7721
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Entamoeba histolytica cysteine proteinase, putative 0.0041 0.0401 0.2733
Echinococcus multilocularis cysteine protease 0.0075 0.1052 0.1357
Schistosoma mansoni zinc finger protein 0.0048 0.0537 0.068
Schistosoma mansoni cpg binding protein 0.0098 0.1488 0.1929
Plasmodium falciparum importin beta, putative 0.0029 0.0165 0.1042
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Schistosoma mansoni hypothetical protein 0.0334 0.5988 0.7839
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Brugia malayi PHD-finger family protein 0.0059 0.0743 0.1711
Leishmania major cysteine peptidase A (CPA) 0.0075 0.1052 0.5382
Loa Loa (eye worm) bromodomain containing protein 0.0039 0.0366 0.0633
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 0.1052 0.2428
Loa Loa (eye worm) hypothetical protein 0.0036 0.0302 0.0516
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.09 0.1156
Onchocerca volvulus 0.0075 0.1052 0.1982
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0308 0.5495 1
Brugia malayi acetyltransferase, GNAT family protein 0.0155 0.2571 0.6035
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0063 0.0818 0.1048
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0301 0.1464
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0234 0.408 0.5333
Schistosoma mansoni bromodomain containing protein 0.0137 0.2224 0.2895
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0302 0.0697
Onchocerca volvulus Cathepsin F homolog 0.0075 0.1052 0.1982
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0608 0.1404
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0301 0.0513
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0094 0.1415 0.4646
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0041 0.0401 0.0925
Schistosoma mansoni hypothetical protein 0.0063 0.0818 0.1048
Echinococcus granulosus GPCR family 2 0.0063 0.0818 0.1048
Echinococcus granulosus geminin 0.0334 0.5988 0.7839
Onchocerca volvulus 0.0075 0.1052 0.1982
Echinococcus granulosus cathepsin L cysteine proteinase 0.0075 0.1052 0.1357
Loa Loa (eye worm) hypothetical protein 0.0078 0.1095 0.1964
Echinococcus granulosus histone acetyltransferase KAT2B 0.0146 0.2399 0.3125
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0061 0.014
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0302 0.0371
Entamoeba histolytica cysteine protease, putative 0.0041 0.0401 0.2733
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.1891 0.1638
Giardia lamblia Cathepsin B precursor 0.0068 0.0905 0.6346
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0165 0.0758
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.3765 0.6841
Entamoeba histolytica cysteine proteinase, putative 0.0075 0.1052 0.7399
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0061 0.014
Trypanosoma cruzi cysteine proteinase, putative 0.0041 0.0401 0.127
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0023 0.0059 0.0052
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0122 0.1939 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0094 0.1415 0.2549
Plasmodium vivax SET domain protein, putative 0.0033 0.0241 0.1589
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0041 0.0401 0.1988
Echinococcus multilocularis geminin 0.0334 0.5988 0.7839
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0301 0.2013
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0155 0.2571 0.3351
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0386 0.2629
Toxoplasma gondii cathepsin CPL 0.0075 0.1052 0.3438
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0096 0.0545
Schistosoma mansoni hypothetical protein 0.0063 0.0818 0.1048
Brugia malayi Papain family cysteine protease containing protein 0.0075 0.1052 0.2443
Loa Loa (eye worm) MH2 domain-containing protein 0.0243 0.4247 0.7721
Loa Loa (eye worm) hypothetical protein 0.0136 0.2214 0.4009
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0041 0.0401 0.0501
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0301 0.0694
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.1052 0.2428
Loa Loa (eye worm) hypothetical protein 0.0063 0.0818 0.1458
Entamoeba histolytica cysteine proteinase, putative 0.0052 0.0608 0.4217
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.2708 0.3531
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0301 0.0694
Brugia malayi Cathepsin L-like precursor 0.0075 0.1052 0.2443
Trypanosoma cruzi cysteine peptidase, putative 0.0122 0.1939 0.6388
Loa Loa (eye worm) hypothetical protein 0.0052 0.0608 0.1075
Leishmania major cathepsin L-like protease 0.0122 0.1939 1
Trypanosoma brucei ISWI complex protein 0.0031 0.0205 0.0964

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.145 ug hr-1 ml-1 In vivo area under curve of the compound was determined in rat plasma exposure after oral administration 50 mg/kg ChEMBL. 14684338
C (ADMET) = 0.02 ug ml-1 In vivo concentration of the compound was determined in rat plasma exposure at 8 hour after oral administration 50 mg/kg ChEMBL. 14684338
C (ADMET) BDL 0 uM In vivo concentration of the compound was determined in rat liver exposure 8 hour after oral administration 50 mg/kg; Below detection limit ChEMBL. 14684338
Caverage (ADMET) In vivo concentration of the compound was determined in rat liver exposure 0-8 hour after oral administration 50 mg/kg ChEMBL. 14684338
CC50 (functional) > 100 uM Cytotoxic activity against HCV Protease in liver Huh-7 cells ChEMBL. 14684338
CC50 (functional) > 100 uM Cytotoxic activity against HCV Protease in liver Huh-7 cells ChEMBL. 14684338
IC50 (binding) = 3.78 uM Inhibitory activity of the compound against Protease using replicon assay in rats at 25 microM concentration ChEMBL. 14684338
IC50 (binding) = 3.78 uM Inhibitory activity of the compound against Protease using replicon assay in rats at 25 microM concentration ChEMBL. 14684338
Ki (binding) = 0.22 uM Binding affinity of the compound towards Protease using PNA assay in rats ChEMBL. 14684338
Ki (binding) = 0.22 uM Binding affinity of the compound towards Protease using PNA assay in rats ChEMBL. 14684338
Ratio (ADMET) <= 0.23 Ratio of the concentration of liver to that of IC50 replication of the compound was determined ChEMBL. 14684338
Ratio (binding) > 26 Ratio of cytotoxicity (CC50) to that of replicon (IC50) of the compound was determined ChEMBL. 14684338

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.

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