Detailed information for compound 1425859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.96 | Formula: C29H23ClF3N3O2
  • H donors: 2 H acceptors: 3 LogP: 8.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.Clc1cccc(c1)c1cccc(c1)c1nc2n(c1NCc1ccccc1)cc(cc2)C
  • InChi: 1S/C27H22ClN3.C2HF3O2/c1-19-13-14-25-30-26(27(31(25)18-19)29-17-20-7-3-2-4-8-20)23-11-5-9-21(15-23)22-10-6-12-24(28)16-22;3-2(4,5)1(6)7/h2-16,18,29H,17H2,1H3;(H,6,7)
  • InChiKey: LBPKFSWMCVWYHD-UHFFFAOYSA-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6953 1
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2905 0.4334
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0022 0.0094 0.0811
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0095 0.183 0.2977
Schistosoma mansoni hypothetical protein 0.0205 0.4417 0.6591
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.0094 0.0213
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0606 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0115 0.003
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0139 0.2875 0.651
Loa Loa (eye worm) RNA binding protein 0.0141 0.2905 0.2905
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.4678 0.6682
Schistosoma mansoni hypothetical protein 0.0139 0.2875 0.429
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0042 0.0565 0.0919
Schistosoma mansoni ap endonuclease 0.0023 0.0115 0.0171
Toxoplasma gondii ABC1 family protein 0.0043 0.0606 0.5212
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0606 0.0746
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2987 0.2987
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6953 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0106 0.2081 0.3386
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0115 0.0115
Loa Loa (eye worm) hypothetical protein 0.0026 0.0188 0.0188
Mycobacterium tuberculosis Probable dehydrogenase 0.0095 0.183 0.2977
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0095 0.183 0.2977
Brugia malayi beta-lactamase 0.0043 0.0606 0.0606
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0115 0.1896
Echinococcus multilocularis thioredoxin glutathione reductase 0.0042 0.0578 0.1309
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0094 0.0094
Echinococcus granulosus tar DNA binding protein 0.0141 0.2905 0.6577
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0106 0.2081 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0115 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6953 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0606 0.0986
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0139 0.2875 0.651
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.0094 0.1556
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0094 0.0094
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.4417 0.6302
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0022 0.0094 0.0811
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0606 0.0904
Leishmania major phosphatidylinositol 3-kinase, putative 0.0022 0.0094 0.0811
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2987 0.2987
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0115 0.0115
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0606 0.0986
Loa Loa (eye worm) beta-lactamase 0.0043 0.0606 0.0606
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0115 0.0988
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0115 0.1896
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6147 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0095 0.183 0.8296
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0115 0.1896
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6953 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1163 1
Trichomonas vaginalis esterase, putative 0.0043 0.0606 0.0746
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0094 0.1556
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.1163 0.2632
Mycobacterium tuberculosis Conserved protein 0.0043 0.0606 0.0986
Echinococcus granulosus thioredoxin glutathione reductase 0.0042 0.0578 0.1309
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.4417 0.6302
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0606 0.0746
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.4417 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0606 0.0606
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.0287 0.4739
Brugia malayi beta-lactamase family protein 0.0043 0.0606 0.0606
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0606 0.4687
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0115 0.026
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0606 1
Schistosoma mansoni hypothetical protein 0.0139 0.2875 0.429
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2905 0.4334
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0606 0.1372
Schistosoma mansoni hypothetical protein 0.0139 0.2875 0.429
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.4678 0.6682
Leishmania major trypanothione reductase 0.0042 0.0565 0.4861
Brugia malayi Latrophilin receptor protein 2 0.0139 0.2875 0.2875
Mycobacterium tuberculosis Probable oxidoreductase 0.0106 0.2081 0.3386
Trypanosoma brucei trypanothione reductase 0.0042 0.0565 0.9325
Echinococcus granulosus geminin 0.0205 0.4417 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.6953 0.6953
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0606 0.0606
Brugia malayi Calcitonin receptor-like protein seb-1 0.0441 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.4417 0.6302
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0115 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.4417 0.6302
Brugia malayi RNA recognition motif domain containing protein 0.0141 0.2905 0.2905
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0115 0.0187
Echinococcus granulosus GPCR family 2 0.0139 0.2875 0.651
Plasmodium falciparum glutathione reductase 0.0042 0.0565 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0606 0.4687
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0095 0.183 0.2977
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.0094 0.0213
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0606 0.0986
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0095 0.1572
Brugia malayi latrophilin 2 splice variant baaae 0.0301 0.6702 0.6702
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.0094 0.1556
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0115 0.2033
Mycobacterium tuberculosis Probable reductase 0.0095 0.183 0.2977
Loa Loa (eye worm) hypothetical protein 0.0043 0.0606 0.0606
Toxoplasma gondii FATC domain-containing protein 0.003 0.0287 0.247
Loa Loa (eye worm) glutathione reductase 0.0042 0.0565 0.0565
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0139 0.2875 0.2875
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.0094 0.1556
Echinococcus multilocularis serine protein kinase ATM 0.003 0.0287 0.065
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.4417 0.6302
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0115 0.1896
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2905 0.4334
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0139 0.2875 0.651
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6953 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0606 0.0986
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.0094 0.0141
Entamoeba histolytica hypothetical protein 0.003 0.0287 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0606 0.0746
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.0094 0.1556
Loa Loa (eye worm) hypothetical protein 0.0441 1 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0606 0.0986
Mycobacterium ulcerans lipase LipD 0.0043 0.0606 0.4687
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0115 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0094 0.0094
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.0094 0.1556
Schistosoma mansoni hypothetical protein 0.0139 0.2875 0.429
Brugia malayi glutathione reductase 0.0042 0.0565 0.0565
Brugia malayi Thioredoxin reductase 0.0042 0.0565 0.0565
Brugia malayi TAR-binding protein 0.0141 0.2905 0.2905
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0606 0.0986
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0606 0.0986
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0606 0.0986
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0606 0.0746
Schistosoma mansoni ap endonuclease 0.0023 0.0115 0.0171
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0606 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0606 0.0746
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0141 0.2905 0.2905
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0441 1 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.6702 0.6702
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1163 0.1735
Echinococcus multilocularis geminin 0.0205 0.4417 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.0094 0.0213
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.4417 0.6302
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6953 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0606 0.0606
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0094 0.1556
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.1163 0.2632
Echinococcus granulosus serine protein kinase ATM 0.003 0.0287 0.065
Loa Loa (eye worm) thioredoxin reductase 0.0042 0.0565 0.0565
Loa Loa (eye worm) hypothetical protein 0.0043 0.0606 0.0606
Brugia malayi MH2 domain containing protein 0.0144 0.2987 0.2987
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.0287 0.0429
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1163 0.1735
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0115 0.026
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.0094 0.0213
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0022 0.0094 0.0811
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0022 0.0094 0.1556
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0022 0.0094 0.1556
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0606 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0139 0.2875 0.651
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0606 0.0904
Loa Loa (eye worm) hypothetical protein 0.0043 0.0606 0.0606
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2905 0.4334
Mycobacterium ulcerans hypothetical protein 0.0043 0.0606 0.4687
Brugia malayi RNA binding protein 0.0141 0.2905 0.2905
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.0287 0.4739
Trypanosoma cruzi trypanothione reductase, putative 0.0042 0.0565 0.9325
Leishmania major hypothetical protein, conserved 0.0043 0.0606 0.5212
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.4417 0.6302
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0022 0.0094 0.0811
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0287 0.0287
Echinococcus multilocularis GPCR, family 2 0.0139 0.2875 0.651
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0287 0.0281
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.0094 0.0141
Plasmodium vivax glutathione reductase, putative 0.0042 0.0565 0.9325
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1163 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0188 0.31
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2905 0.4334
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0094 0.0094
Toxoplasma gondii exonuclease III APE 0.0023 0.0115 0.0988
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.6953 0.6953
Brugia malayi beta-lactamase family protein 0.0043 0.0606 0.0606
Echinococcus multilocularis tar DNA binding protein 0.0141 0.2905 0.6577
Trypanosoma cruzi target of rapamycin kinase 3 0.0022 0.0094 0.1556
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0115 0.003
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.0565 0.9325
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0115 0.1068
Loa Loa (eye worm) TAR-binding protein 0.0141 0.2905 0.2905
Toxoplasma gondii thioredoxin reductase 0.0042 0.0565 0.4861
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.1163 1
Schistosoma mansoni hypothetical protein 0.0205 0.4417 0.6591
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0095 0.082
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0606 0.1372
Loa Loa (eye worm) hypothetical protein 0.0139 0.2875 0.2875
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0606 0.0986
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1163 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0095 0.183 0.2977
Schistosoma mansoni hypothetical protein 0.0301 0.6702 1
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.1163 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.0094 0.0811
Loa Loa (eye worm) latrophilin receptor protein 2 0.0139 0.2875 0.2875
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.1163 0.1891
Loa Loa (eye worm) hypothetical protein 0.0043 0.0606 0.0606
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0606 0.4687
Plasmodium falciparum thioredoxin reductase 0.0042 0.0565 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0606 0.0606
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0106 0.2081 0.3386

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2119 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 7.3078 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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