Detailed information for compound 436923

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.876 | Formula: C38H56N4O3
  • H donors: 1 H acceptors: 2 LogP: 5.73 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1CN(CCCCCCCCCCN(CC(=O)N1CCC[C@H]2[C@]31CC(=C[C@H]2Cc1c3ccc(=O)[nH]1)C)C)C
  • InChi: 1S/C38H56N4O3/c1-29-24-31-25-34-33(19-20-36(43)39-34)38(26-29)32(31)17-15-23-42(38)37(44)28-41(3)22-14-10-8-6-5-7-9-13-21-40(2)27-30-16-11-12-18-35(30)45-4/h11-12,16,18-20,24,31-32H,5-10,13-15,17,21-23,25-28H2,1-4H3,(H,39,43)/t31-,32+,38+/m0/s1
  • InChiKey: BWSSOVPALRZCNH-GJITUFOTSA-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
Rattus norvegicus Butyrylcholinesterase Starlite/ChEMBL References
Rattus norvegicus Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   614 aa 642 aa 34.1 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 507 aa 26.4 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 574 aa 24.0 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   614 aa 564 aa 29.8 %
Brugia malayi Carboxylesterase family protein Butyrylcholinesterase   597 aa 537 aa 31.7 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   614 aa 547 aa 32.5 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   614 aa 496 aa 24.0 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   614 aa 602 aa 24.3 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   614 aa 642 aa 34.0 %
Onchocerca volvulus Acetylcholinesterase   614 aa 581 aa 27.0 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 573 aa 30.5 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   614 aa 531 aa 39.7 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 570 aa 25.4 %
Onchocerca volvulus Acetylcholinesterase   614 aa 632 aa 25.6 %
Onchocerca volvulus Acetylcholinesterase   614 aa 583 aa 30.7 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   614 aa 577 aa 40.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.036 0.161 0.161
Trypanosoma brucei DNA polymerase eta, putative 0.0051 0.014 0.0901
Chlamydia trachomatis endonuclease IV 0.0088 0.0314 0.0327
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1697 0.7986 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.0675 0.0675
Toxoplasma gondii hypothetical protein 0.036 0.161 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0862 0.4004 0.7607
Toxoplasma gondii hypothetical protein 0.0056 0.0161 0.0855
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0044 0.0106 0.0349
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0862 0.4004 0.7659
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0038 0.0074 0.0475
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0038 0.0074 0.0475
Plasmodium vivax hypothetical protein, conserved 0.036 0.161 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0164 0.0678 0.4373
Loa Loa (eye worm) hypothetical protein 0.0164 0.0675 0.0675
Brugia malayi Carboxylesterase family protein 0.0028 0.0027 0.0027
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0037 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.036 0.161 0.161
Trichomonas vaginalis chromobox protein, putative 0.0048 0.0126 0.0239
Brugia malayi Carboxylesterase family protein 0.0164 0.0675 0.0675
Schistosoma mansoni microtubule-associated protein tau 0.0793 0.3674 0.3674
Brugia malayi Sodium:neurotransmitter symporter family protein 0.036 0.161 0.161
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0109 0.0104
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.0678 0.4373
Loa Loa (eye worm) hypothetical protein 0.036 0.161 0.161
Loa Loa (eye worm) hypothetical protein 0.0031 0.0043 0.0043
Brugia malayi Carboxylesterase family protein 0.0028 0.0027 0.0027
Plasmodium vivax amine transporter, putative 0.036 0.161 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0036 0.0067 0.043
Schistosoma mansoni DNA helicase recq1 0.0033 0.0051 0.0051
Trichomonas vaginalis chromobox protein, putative 0.008 0.0278 0.0528
Trypanosoma brucei trypanothione reductase 0.0105 0.0397 0.2563
Brugia malayi chromobox protein homolog 3 0.0045 0.0109 0.0109
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.0675 0.0675
Echinococcus granulosus bloom syndrome protein 0.0047 0.012 0.012
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0076 0.0256 0.0256
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0025 0.0015 0.0097
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.0678 0.4373
Onchocerca volvulus 0.036 0.161 0.1606
Onchocerca volvulus 0.0028 0.0027 0.0022
Wolbachia endosymbiont of Brugia malayi D-alanyl-D-alanine carboxypeptidase 0.0149 0.0604 0.0676
Mycobacterium ulcerans endonuclease IV 0.0088 0.0314 0.0411
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.0027 0.0027
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0186 0.0781 0.1477
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0055 0.0105
Schistosoma mansoni hypothetical protein 0.0182 0.0764 0.0764
Onchocerca volvulus 0.0035 0.0063 0.0058
Loa Loa (eye worm) serotonin transporter b 0.2119 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0027 0.0027
Toxoplasma gondii phosphofructokinase PFKII 0.0034 0.0055 0.0186
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0076 0.0256 0.0256
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0037 0.0069 0.0442
Loa Loa (eye worm) hypothetical protein 0.2119 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0076 0.0256 0.0256
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.2119 1 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0711 0.3285 0.6239
Mycobacterium ulcerans hypothetical protein 0.0023 0.0005 0.0006
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.036 0.161 0.161
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0033 0.0051 0.0051
Mycobacterium tuberculosis Probable oxidoreductase 0.0267 0.1169 0.2236
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0036 0.0066 0.0422
Echinococcus multilocularis acetylcholinesterase 0.0164 0.0675 0.0675
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0038 0.0078 0.0078
Trypanosoma cruzi DNA polymerase eta, putative 0.0051 0.014 0.0901
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.0027 0.0027
Echinococcus granulosus sodium and chloride dependent glycine 0.036 0.161 0.161
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0033 0.0051 0.0051
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.1125 0.5262 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0037 0.0069 0.0442
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0336 0.1495 0.2842
Toxoplasma gondii hypothetical protein 0.036 0.161 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0314 0.0314
Treponema pallidum fructose-bisphosphate aldolase 0.0336 0.1495 0.1448
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0038 0.0078 0.0078
Treponema pallidum penicillin-binding protein (pbp-2) 0.1125 0.5262 0.5235
Brugia malayi glutaminase DH11.1 0.0294 0.1298 0.1298
Plasmodium vivax apurinic/apyrimidinic endonuclease Apn1, putative 0.0088 0.0314 0.1806
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.1118 0.5228 0.6832
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.0675 0.0675
Brugia malayi 6-phosphofructokinase 0.0125 0.049 0.049
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0125 0.049 0.0923
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0164 0.0677 0.1294
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0055 0.0026
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0049 0.0127 0.0819
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0033 0.0051 0.0051
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0037 0.0069 0.0089
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.0027 0.0027
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0055 0.0105
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0394 0.1772 0.339
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0055 0.0105
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0037 0.0069 0.0089
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0037 0.0069 0.0069
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.0027 0.005
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0 0.0001
Echinococcus multilocularis microtubule associated protein 2 0.0793 0.3674 0.3674
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0076 0.0256 0.0256
Onchocerca volvulus 0.0028 0.0027 0.0022
Mycobacterium leprae Probable D-alanyl-D-alanine carboxypeptidase DacB1 (PENICILLIN-BINDING PROTEIN) (DD-PEPTIDASE) (DD-CARBOXYPEPTIDASE) (PBP) (DD-T 0.0149 0.0604 0.1139
Mycobacterium ulcerans penicillin-binding protein DacC 0.0149 0.0604 0.0789
Brugia malayi Thioredoxin reductase 0.0105 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.2119 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.036 0.161 0.161
Loa Loa (eye worm) hypothetical protein 0.0035 0.0063 0.0063
Schistosoma mansoni 6-phosphofructokinase 0.0125 0.049 0.049
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0034 0.0055 0.0105
Schistosoma mansoni acetylcholinesterase 0.0028 0.0027 0.0027
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0267 0.1169 0.2236
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0048 0.0126 0.0121
Brugia malayi Bloom's syndrome protein homolog 0.0047 0.012 0.012
Trichomonas vaginalis DNA helicase recq, putative 0.0036 0.0066 0.0125
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) 0.0088 0.0314 0.0601
Mycobacterium ulcerans sugar phosphate isomerases/epimerases 0.0023 0.0005 0.0006
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.0209 0.1347
Echinococcus multilocularis acetylcholinesterase 0.0164 0.0675 0.0675
Treponema pallidum penicillin-binding protein (pbp-3) 0.1994 0.9402 0.9399
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0037 0.0069 0.0442
Leishmania major ATP-dependent phosphofructokinase 0.0125 0.049 0.3162
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.0027 0.005
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0037 0.0069 0.0442
Loa Loa (eye worm) carboxylesterase 0.0028 0.0027 0.0027
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.0027 0.0027
Schistosoma mansoni DNA helicase recq5 0.0033 0.0051 0.0051
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0164 0.0677 0.0884
Loa Loa (eye worm) hypothetical protein 0.036 0.161 0.161
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0 0.0002
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0336 0.1495 0.2842
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.036 0.161 1
Plasmodium vivax glutathione reductase, putative 0.0105 0.0397 0.2329
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0347 0.1549 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0037 0.0069 0.0252
Brugia malayi Carboxylesterase family protein 0.0028 0.0027 0.0027
Mycobacterium tuberculosis Putative ferredoxin reductase 0.024 0.1041 0.1991
Mycobacterium tuberculosis Probable penicillin-binding protein DacB1 (D-alanyl-D-alanine carboxypeptidase) (DD-peptidase) (DD-carboxypeptidase) (PBP) (DD-t 0.0149 0.0604 0.1154
Leishmania major DNA polymerase eta, putative 0.0036 0.0067 0.043
Mycobacterium ulcerans 6-phosphofructokinase 0.0125 0.049 0.064
Echinococcus multilocularis 6 phosphofructokinase 0.0125 0.049 0.049
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0164 0.0677 0.1278
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0037 0.0069 0.0442
Onchocerca volvulus 0.0028 0.0027 0.0022
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0033 0.0051 0.0051
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.0027 0.0027
Echinococcus granulosus microtubule associated protein 2 0.0793 0.3674 0.3674
Schistosoma mansoni sodium-dependent amino acid transporter 0.036 0.161 0.161
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0055 0.0105
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.036 0.161 0.161
Echinococcus granulosus transcription factor Dp 1 0.0044 0.0104 0.0104
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.024 0.1041 0.1991
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0109 0.0208
Loa Loa (eye worm) hypothetical protein 0.0028 0.0027 0.0027
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0711 0.3285 0.6284
Echinococcus granulosus serotonin transporter 0.2119 1 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0055 0.0026
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.036 0.161 0.161
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0186 0.0781 0.1021
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.1118 0.5228 0.9935
Loa Loa (eye worm) hypothetical protein 0.036 0.161 0.161
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.036 0.161 0.161
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0336 0.1495 0.2842
Echinococcus multilocularis expressed protein 0.043 0.1946 0.1946
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0076 0.0256 0.0256
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0267 0.1169 0.2236
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0037 0.0069 0.0442
Mycobacterium tuberculosis Probable reductase 0.024 0.1041 0.1991
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0037 0.0069 0.0131
Onchocerca volvulus 0.0028 0.0027 0.0022
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0027 0.0027
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0033 0.0051 0.0161
Plasmodium vivax thioredoxin reductase, putative 0.0105 0.0397 0.2329
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0367 0.1645 0.3147
Plasmodium falciparum amino acid transporter, putative 0.036 0.161 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0037 0.0069 0.0069
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.036 0.161 0.161
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0037 0.0069 0.0069
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0066 0.0209 0.0209
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0037 0.0069 0.0442
Onchocerca volvulus 0.036 0.161 0.1606
Loa Loa (eye worm) carboxylesterase 0.0164 0.0675 0.0675
Schistosoma mansoni DNA polymerase eta 0.0051 0.014 0.014
Entamoeba histolytica phosphofructokinase, putative 0.0125 0.049 0.3277
Echinococcus granulosus dna polymerase eta 0.0051 0.014 0.014
Plasmodium falciparum thioredoxin reductase 0.0037 0.0069 0.0111
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0267 0.1169 0.2214
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.036 0.161 0.196
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0037 0.0069 0.0089
Treponema pallidum serine-type D-Ala-D-Ala carboxypeptidase (dacC) 0.0149 0.0604 0.0551
Brugia malayi phosphofructokinase 0.0125 0.049 0.049
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0125 0.049 0.3162
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0037 0.0069 0.0442
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0076 0.0256 0.1713
Chlamydia trachomatis D-alanine-D-alanine carboxypeptidase 0.007 0.0227 0.0216
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0047 0.0089
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0037 0.0069 0.0111
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0037 0.0069 0.0442
Mycobacterium ulcerans glutaminase 0.0294 0.1298 0.1696
Trichomonas vaginalis DNA helicase recq, putative 0.0047 0.012 0.0228
Mycobacterium ulcerans epimerase 0.0023 0.0005 0.0006
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0037 0.0069 0.0442
Loa Loa (eye worm) hypothetical protein 0.0186 0.0781 0.0781
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.0188 0.0188
Trichomonas vaginalis DNA helicase recq1, putative 0.0047 0.012 0.0228
Leishmania major trypanothione reductase 0.0105 0.0397 0.2563
Mycobacterium ulcerans D-alanyl-D-alanine carboxypeptidase 0.0149 0.0604 0.0789
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0037 0.0069 0.0111
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0336 0.1495 1
Loa Loa (eye worm) glutathione reductase 0.0105 0.0397 0.0397
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.036 0.161 0.161
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0125 0.049 0.0937
Toxoplasma gondii 6-phosphofructokinase 0.0034 0.0055 0.0186
Brugia malayi ImpB/MucB/SamB family protein 0.0051 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0028 0.0027 0.0027
Trichomonas vaginalis phosphofructokinase, putative 0.0125 0.049 0.0931
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.0209 0.0399
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0033 0.0051 0.0051
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0125 0.049 0.3162
Trichomonas vaginalis glutaminase, putative 0.0294 0.1298 0.2466
Loa Loa (eye worm) 6-phosphofructokinase 0.0125 0.049 0.049
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.0027 0.0027
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.0209 0.0209
Echinococcus granulosus acetylcholinesterase 0.0164 0.0675 0.0675
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0367 0.1645 0.215
Loa Loa (eye worm) hypothetical protein 0.036 0.161 0.161
Loa Loa (eye worm) hypothetical protein 0.036 0.161 0.161
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.0178 0.1148
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0209 0.0273
Loa Loa (eye worm) hypothetical protein 0.0051 0.014 0.014
Entamoeba histolytica recQ family helicase, putative 0.0036 0.0066 0.0439
Plasmodium falciparum apurinic/apyrimidinic endonuclease Apn1, putative 0.0088 0.0314 0.1688
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.0675 0.0675
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0037 0.0069 0.0442
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0347 0.1549 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0033 0.0051 0.0161
Entamoeba histolytica phosphofructokinase, putative 0.0125 0.049 0.3277
Brugia malayi Sodium:neurotransmitter symporter family protein 0.036 0.161 0.161
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.1125 0.5262 0.6877
Toxoplasma gondii endonuclease IV APN 0.0088 0.0314 0.1821
Trichomonas vaginalis phosphofructokinase, putative 0.0125 0.049 0.0931
Leishmania major DNA polymerase eta, putative 0.0051 0.014 0.0901
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0336 0.1495 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0125 0.049 0.0437
Toxoplasma gondii thioredoxin reductase 0.0105 0.0397 0.2344
Echinococcus granulosus uncharacterized sodium dependent transporter 0.036 0.161 0.161
Echinococcus multilocularis sodium and chloride dependent glycine 0.036 0.161 0.161
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1626 0.7651 1
Onchocerca volvulus 0.2119 1 1
Schistosoma mansoni gliotactin 0.0028 0.0027 0.0027
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.036 0.161 0.161
Brugia malayi Carboxylesterase family protein 0.0028 0.0027 0.0027
Entamoeba histolytica phosphofructokinase, putative 0.0125 0.049 0.3277
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.024 0.1041 0.1991
Trichomonas vaginalis phosphofructokinase, putative 0.0125 0.049 0.0931
Loa Loa (eye worm) 6-phosphofructokinase 0.0125 0.049 0.049
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0374 0.168 0.3213
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.0209 0.0209
Echinococcus multilocularis chromobox protein 1 0.008 0.0278 0.0278
Giardia lamblia NADH oxidase lateral transfer candidate 0.0037 0.0069 0.0458
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0037 0.0069 0.027
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0038 0.0074 0.0494
Loa Loa (eye worm) phosphofructokinase 0.0125 0.049 0.049
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0394 0.1772 0.3362
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0336 0.1495 0.2842
Trichomonas vaginalis conserved hypothetical protein 0.1125 0.5262 1
Loa Loa (eye worm) carboxylesterase 0.0028 0.0027 0.0027
Schistosoma mansoni blooms syndrome DNA helicase 0.0031 0.004 0.004
Echinococcus multilocularis neuroligin 0.0028 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0182 0.0764 0.0764
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0027 0.0023 0.0023
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0036 0.0066 0.0422
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.0027 0.0027
Brugia malayi hypothetical protein 0.036 0.161 0.161
Loa Loa (eye worm) solute carrier family 6 member 4 0.2119 1 1
Schistosoma mansoni chromobox protein 0.008 0.0278 0.0278
Mycobacterium tuberculosis Probable penicillin-binding protein DacB2 (D-alanyl-D-alanine carboxypeptidase) (DD-peptidase) (DD-carboxypeptidase) (PBP) (DD-t 0.0149 0.0604 0.1154
Schistosoma mansoni sodium/chloride dependent transporter 0.036 0.161 0.161
Echinococcus granulosus neuroligin 0.0028 0.0027 0.0027
Mycobacterium tuberculosis Conserved hypothetical protein 0.0183 0.0766 0.1465
Echinococcus granulosus thioredoxin glutathione reductase 0.0105 0.0397 0.0397
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.024 0.1041 0.1971
Loa Loa (eye worm) hypothetical protein 0.0028 0.0027 0.0027
Brugia malayi 6-phosphofructokinase 0.0125 0.049 0.049
Loa Loa (eye worm) hypothetical protein 0.0033 0.0051 0.0051
Brugia malayi Sodium:neurotransmitter symporter family protein 0.036 0.161 0.161
Brugia malayi hypothetical protein 0.0028 0.0027 0.0027
Echinococcus multilocularis chromobox protein 1 0.008 0.0278 0.0278
Echinococcus multilocularis dna polymerase eta 0.0051 0.014 0.014
Toxoplasma gondii peptidylprolyl isomerase 0.0038 0.0074 0.0303
Schistosoma mansoni glutaminase 0.0294 0.1298 0.1298
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0336 0.1495 0.2842
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.1118 0.5228 1
Trichomonas vaginalis chromobox protein, putative 0.0048 0.0126 0.0239
Mycobacterium ulcerans hypothetical protein 0.0183 0.0766 0.1001
Loa Loa (eye worm) hypothetical protein 0.0164 0.0675 0.0675
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0209 0.0273
Loa Loa (eye worm) hypothetical protein 0.0028 0.0027 0.0027
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0049 0.0127 0.0819
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0256 0.1652
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.017 0.0707 0.1353
Loa Loa (eye worm) hypothetical protein 0.0028 0.0027 0.0027
Trichomonas vaginalis mercuric reductase, putative 0.0037 0.0069 0.0131
Brugia malayi glutathione reductase 0.0105 0.0397 0.0397
Schistosoma mansoni d-amino acid oxidase 0.0186 0.0781 0.0781
Trichomonas vaginalis chromobox protein, putative 0.008 0.0278 0.0528
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0034 0.0055 0.0369
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.0104 0.0104
Trichomonas vaginalis glutathione reductase, putative 0.0037 0.0069 0.0131
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0105 0.0397 0.0759
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.0209 0.0209
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0038 0.0074 0.0475
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0336 0.1495 0.2842
Loa Loa (eye worm) thioredoxin reductase 0.0105 0.0397 0.0397
Loa Loa (eye worm) norepinephrine transporter 0.2119 1 1
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0367 0.1645 0.312
Plasmodium falciparum transporter, putative 0.036 0.161 1
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0055 0.0105
Echinococcus granulosus chromobox protein 1 0.008 0.0278 0.0278
Loa Loa (eye worm) RecQ helicase 0.0047 0.012 0.012
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0109 0.0208
Echinococcus multilocularis geminin 0.0182 0.0764 0.0764
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0862 0.4004 0.5233
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0037 0.0069 0.0442
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0037 0.0069 0.0252
Leishmania major mitochondrial DNA polymerase beta 0.0347 0.1549 1
Brugia malayi Heterochromatin protein 1 0.008 0.0278 0.0278
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.0027 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0078 0.0149
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.036 0.161 0.161
Loa Loa (eye worm) heterochromatin protein 1 0.008 0.0278 0.0278
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0055 0.0168
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0037 0.0069 0.0442
Trypanosoma cruzi trypanothione reductase, putative 0.0105 0.0397 0.2563
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0256 0.1652
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0037 0.0069 0.0442
Onchocerca volvulus 0.0028 0.0027 0.0022
Loa Loa (eye worm) hypothetical protein 0.0045 0.0109 0.0109
Echinococcus granulosus expressed protein 0.043 0.1946 0.1946
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0038 0.0074 0.0475
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0027 0.0027
Schistosoma mansoni sodium/chloride dependent transporter 0.036 0.161 0.161
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.036 0.161 0.161
Trichomonas vaginalis rotamase, putative 0.0038 0.0074 0.014
Echinococcus granulosus expressed protein 0.0038 0.0078 0.0078
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.0027 0.0027
Schistosoma mansoni rotamase 0.0038 0.0078 0.0078
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0033 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.2119 1 1
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase 0.0088 0.0314 0.0314
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0055 0.0105
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0711 0.3285 0.4293
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.024 0.1041 0.1991
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.036 0.161 0.161
Brugia malayi Carboxylesterase family protein 0.0164 0.0675 0.0675
Loa Loa (eye worm) glutaminase 0.0294 0.1298 0.1298
Echinococcus multilocularis sodium and chloride dependent glycine 0.036 0.161 0.161
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Schistosoma mansoni sodium/chloride dependent transporter 0.2119 1 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0791 0.3669 0.4556
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0 0.0001
Treponema pallidum hypothetical protein 0.0367 0.1645 0.1599
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0036 0.0066 0.0422
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0037 0.0069 0.0017
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.036 0.161 1
Echinococcus granulosus chromobox protein 1 0.008 0.0278 0.0278
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0027 0.0027
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0347 0.1549 1
Mycobacterium leprae PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE) 0.0088 0.0314 0.0589
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0027 0.005
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0027 0.005
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.036 0.161 0.161
Loa Loa (eye worm) hypothetical protein 0.0028 0.0027 0.0027
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0036 0.0067 0.0259
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.0027 0.005
Echinococcus multilocularis expressed protein 0.0038 0.0078 0.0078
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.036 0.161 0.161
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0127 0.0819
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0037 0.0069 0.0442
Giardia lamblia Sgs1 DNA helicase, putative 0.0033 0.0051 0.0342
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.036 0.161 0.161
Echinococcus multilocularis serotonin transporter 0.2119 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.036 0.161 1
Plasmodium falciparum glutathione reductase 0.0105 0.0397 0.2219
Brugia malayi Hypothetical 29.7 kDa protein C05D11.5 in chromosome III 0.0023 0.0005 0.0005
Echinococcus multilocularis thioredoxin glutathione reductase 0.0105 0.0397 0.0397
Onchocerca volvulus 0.036 0.161 0.1606
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0076 0.0256 0.1652
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0025 0.0015 0.0099
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0027 0.0023 0.0023
Treponema pallidum sodium- and chloride- dependent transporter 0.2119 1 1
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0034 0.0055 0.0371
Treponema pallidum NADH oxidase 0.0037 0.0069 0.0013
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0055 0.0168
Schistosoma mansoni chromobox protein 0.008 0.0278 0.0278
Trichomonas vaginalis phosphofructokinase, putative 0.0125 0.049 0.0931
Trichomonas vaginalis rotamase, putative 0.0038 0.0078 0.0149
Echinococcus granulosus 6 phosphofructokinase 0.0125 0.049 0.049
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0256 0.1652
Chlamydia trachomatis transglycolase/transpeptidase 0.1697 0.7986 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0005 0.0009
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0069 0.0442
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0047 0.0089
Echinococcus multilocularis bloom syndrome protein 0.0047 0.012 0.012
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.036 0.161 0.161
Echinococcus granulosus uncharacterized sodium dependent transporter 0.036 0.161 0.161
Plasmodium falciparum thioredoxin reductase 0.0105 0.0397 0.2219
Loa Loa (eye worm) glutaminase 2 0.0294 0.1298 0.1298
Echinococcus granulosus Solute carrier family 22 5 0.1193 0.5584 0.5584
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0336 0.1495 0.2842
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0127 0.0819
Loa Loa (eye worm) hypothetical protein 0.036 0.161 0.161
Giardia lamblia Fructose-bisphosphate aldolase 0.0336 0.1495 1
Plasmodium falciparum glutathione reductase 0.0037 0.0069 0.0111
Treponema pallidum penicillin-binding protein (pbp-1) 0.1697 0.7986 0.7975
Echinococcus granulosus carboxylesterase 5A 0.0164 0.0675 0.0675
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0336 0.1495 0.2842
Echinococcus granulosus geminin 0.0182 0.0764 0.0764
Mycobacterium tuberculosis Probable dehydrogenase 0.024 0.1041 0.1991
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0034 0.0055 0.0186
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0033 0.0051 0.0051
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0037 0.0069 0.0442
Toxoplasma gondii NADPH-glutathione reductase 0.0037 0.0069 0.027
Schistosoma mansoni 6-phosphofructokinase 0.0125 0.049 0.049
Echinococcus granulosus sodium and chloride dependent glycine 0.036 0.161 0.161

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21.1 nM Inhibition of AChE in rat cortex at pH 5 ChEMBL. 17126020
IC50 (binding) = 21.1 nM Inhibition of AChE in rat cortex at pH 5 ChEMBL. 17126020
IC50 (binding) = 8650 nM Inhibition of BuChE in rat serum ChEMBL. 17126020
IC50 (binding) = 8650 nM Inhibition of BuChE in rat serum ChEMBL. 17126020
Ratio IC50 (binding) = 410 Selectivity ratio of IC50 for rat BuChE to rat IC50 for AchE ChEMBL. 17126020

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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