Detailed information for compound 1951231

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.943 | Formula: C22H28ClN5O2
  • H donors: 1 H acceptors: 3 LogP: 3.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@H](c1ccc(cc1)O[C@@H]1CCN(C1)c1nc(ncc1Cl)N1CCCC1)C
  • InChi: 1S/C22H28ClN5O2/c1-15(25-16(2)29)17-5-7-18(8-6-17)30-19-9-12-28(14-19)21-20(23)13-24-22(26-21)27-10-3-4-11-27/h5-8,13,15,19H,3-4,9-12,14H2,1-2H3,(H,25,29)/t15-,19+/m0/s1
  • InChiKey: XPPXMHGSIOPTFF-HNAYVOBHSA-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 acetyl-CoA carboxylase beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii acetyl-CoA carboxylase ACC1 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma mansoni acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Candida albicans acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Loa Loa (eye worm) carboxyl transferase domain-containing protein Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania mexicana acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania donovani acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum Acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Cryptosporidium parvum acetyl-CoA carboxylase like biotin dependent carboxylase involved in fatty acid biosynthesis Get druggable targets OG5_127493 All targets in OG5_127493
Cryptosporidium hominis acetyl-CoA carboxylase 2 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum Acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania infantum acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma brucei acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania braziliensis acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Brugia malayi Carboxyl transferase domain containing protein Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum ko:K01961 acetyl-CoA carboxylase [EC6.4.1.2], putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium yoelii acetyl-CoA carboxylase 1 precursor-related Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania major acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma brucei gambiense acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Toxoplasma gondii acetyl-coA carboxylase ACC2 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum ko:K01946 biotin carboxylase [EC6.3.4.14], putative Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 Get druggable targets OG5_127493 All targets in OG5_127493
Echinococcus granulosus acetyl coenzyme A carboxylase 1 Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium berghei biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium knowlesi biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma cruzi acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
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
Schistosoma mansoni diflavin oxidoreductase 0.0037 0.0011 0.0158
Brugia malayi hypothetical protein 0.0245 0.0251 0.3749
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0117 0.0103 0.0091
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0004 0.0065
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0004 0.0276
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.0001 0.0022
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0026 0.0385
Brugia malayi FAD binding domain containing protein 0.0046 0.0021 0.0315
Mycobacterium tuberculosis Probable glycosyltransferase 0.0039 0.0013 0.0001
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0126 0.0114 0.7186
Echinococcus granulosus serotonin transporter 0.0164 0.0158 0.2363
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0004 0.0065
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0004 0.0065
Echinococcus granulosus cysteinyl tRNA synthetase 0.0126 0.0114 0.17
Onchocerca volvulus 0.0032 0.0004 0.0065
Echinococcus granulosus methionine synthase reductase 0.0046 0.0021 0.0315
Echinococcus multilocularis dihydrofolate reductase 0.0048 0.0023 0.0342
Loa Loa (eye worm) hypothetical protein 0.0606 0.067 1
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0126 0.0114 0.17
Mycobacterium ulcerans thymidylate synthase 0.0117 0.0103 0.0096
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0042 0.0632
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.0001 0.0022
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0034 0.0007 0.0104
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0808 0.0904 1
Onchocerca volvulus 0.0606 0.067 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.0115 0.0103
Schistosoma mansoni cytochrome P450 reductase 0.0075 0.0054 0.0809
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0075 0.0054 0.3399
Brugia malayi FAD binding domain containing protein 0.0075 0.0054 0.0809
Loa Loa (eye worm) FAD binding domain-containing protein 0.0046 0.0021 0.0315
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0307 0.0324 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0164 0.0158 0.4881
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0126 0.0114 1
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0007 0.0438
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.0012 0.0754
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.01 0.0088
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0007 0.0408
Plasmodium falciparum nitric oxide synthase, putative 0.0075 0.0054 0.342
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0075 0.0054 0.3399
Trypanosoma cruzi acetyl-CoA carboxylase 0.0063 0.004 0.2525
Trypanosoma cruzi p450 reductase, putative 0.0075 0.0054 0.3399
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.01 0.0088
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0075 0.0054 0.3399
Schistosoma mansoni NADPH flavin oxidoreductase 0.0038 0.0011 0.0168
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0075 0.0054 0.3399
Onchocerca volvulus 0.0606 0.067 1
Toxoplasma gondii pyruvate carboxylase 0.0039 0.0012 0.0782
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0048 0.0023 0.0011
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0034 0.0007 0.0104
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0186 0.0184 0.0177
Onchocerca volvulus 0.0251 0.0259 0.3868
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.01 0.0088
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0126 0.0114 0.4384
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0075 0.0054 0.0809
Chlamydia trachomatis biotin carboxylase 0.0035 0.0008 0.0256
Brugia malayi TspO/MBR family protein 0.0606 0.067 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0034 0.0007 0.0104
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0034 0.0007 0.0569
Treponema pallidum cysteinyl-tRNA synthetase 0.0126 0.0114 0.3505
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0042 0.0035
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0029 0.0001 0.0047
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0034 0.0007 0.0249
Onchocerca volvulus 0.0606 0.067 1
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0028 0 0.0031
Giardia lamblia Hypothetical protein 0.0066 0.0044 0.3868
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.0001 0.0022
Loa Loa (eye worm) hypothetical protein 0.0606 0.067 1
Echinococcus granulosus leucyl tRNA synthetase 0.0126 0.0114 0.17
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0042 0.0035
Mycobacterium tuberculosis Probable reductase 0.0115 0.01 0.0088
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0075 0.0054 0.0809
Loa Loa (eye worm) hypothetical protein 0.0606 0.067 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0039 0.0012 0.0185
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0073 0.0053 0.3324
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0075 0.0054 0.3399
Toxoplasma gondii thioredoxin reductase 0.005 0.0026 0.163
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0029 0.0001 0.001
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0075 0.0054 0.0809
Mycobacterium tuberculosis Hypothetical protein 0.0056 0.0032 0.002
Loa Loa (eye worm) dihydrofolate reductase 0.0048 0.0023 0.0342
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.8651 1 1
Loa Loa (eye worm) thymidylate synthase 0.0117 0.0103 0.154
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0115 0.01 0.0088
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0126 0.0114 0.17
Plasmodium falciparum cysteine--tRNA ligase 0.0126 0.0114 0.7186
Loa Loa (eye worm) glutathione reductase 0.005 0.0026 0.0385
Onchocerca volvulus 0.0117 0.0103 0.154
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0165 0.0159 1
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0606 0.067 1
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0126 0.0114 0.17
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase 0.0126 0.0114 0.1138
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0004 0.0065
Trichomonas vaginalis set domain proteins, putative 0.0251 0.0259 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0029 0.0001 0.001
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0007 0.0408
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0808 0.0904 0.0898
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0165 0.0159 1
Brugia malayi hypothetical protein 0.0056 0.0032 0.0479
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0007 0.0569
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0164 0.0158 0.2363
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0001 0.0047
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0307 0.0324 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0037 0.0011 0.0668
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0098 0.0081 0.1209
Brugia malayi Dihydrofolate reductase 0.0048 0.0023 0.0342
Plasmodium vivax SET domain protein, putative 0.0032 0.0004 0.0276
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0186 0.0184 0.1922
Mycobacterium ulcerans tryptophan-rich sensory protein 0.0606 0.067 0.0664
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0026 0.0385
Mycobacterium leprae Probable glycosyltransferase 0.0039 0.0013 0.0001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0004 0.0065
Brugia malayi thymidylate synthase 0.0117 0.0103 0.154
Schistosoma mansoni acetyl-CoA carboxylase 0.0101 0.0085 0.1271
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.0224 0.334
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0126 0.0114 0.17
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0127 0.0115 0.0103
Loa Loa (eye worm) flap endonuclease-1 0.0028 0 0.0007
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0186 0.0184 0.567
Loa Loa (eye worm) FAD binding domain-containing protein 0.0075 0.0054 0.0809
Loa Loa (eye worm) hypothetical protein 0.0164 0.0158 0.2363
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0186 0.0184 0.5679
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0039 0.0012 0.0754
Echinococcus granulosus thymidylate synthase 0.0117 0.0103 0.154
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0029 0.0001 0.0016
Onchocerca volvulus 0.0606 0.067 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0004 0.0065
Plasmodium falciparum flap endonuclease 1 0.0028 0 0.0031
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.0012 0.0754
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0042 0.265
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0039 0.0012 0.0005
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0075 0.0054 0.3399
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0137 0.0126 0.0114
Leishmania major carboxylase, putative 0.0039 0.0012 0.0754
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0126 0.0114 0.7177
Loa Loa (eye worm) hypothetical protein 0.0126 0.0114 0.17
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.0026 0.0013
Toxoplasma gondii flavodoxin domain-containing protein 0.0037 0.0011 0.0668
Loa Loa (eye worm) hypothetical protein 0.0164 0.0158 0.2363
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0007 0.0408
Brugia malayi flavodoxin family protein 0.0075 0.0054 0.0809
Trypanosoma brucei trypanothione reductase 0.005 0.0026 0.1604
Echinococcus multilocularis serotonin transporter 0.0164 0.0158 0.2363
Echinococcus granulosus dihydrofolate reductase 0.0048 0.0023 0.0342
Leishmania major cytochrome P450 reductase, putative 0.0066 0.0044 0.2776
Brugia malayi Pre-SET motif family protein 0.0221 0.0224 0.334
Mycobacterium ulcerans glycosyltransferase 0.0039 0.0013 0.0006
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0073 0.0053 0.3324
Chlamydia trachomatis cysteine--tRNA ligase 0.0126 0.0114 0.352
Loa Loa (eye worm) hypothetical protein 0.0606 0.067 1
Leishmania major p450 reductase, putative 0.0075 0.0054 0.3399
Loa Loa (eye worm) hypothetical protein 0.0075 0.0054 0.0809
Plasmodium vivax cysteine--tRNA ligase, putative 0.0126 0.0114 0.7186
Brugia malayi glutathione reductase 0.005 0.0026 0.0385
Leishmania major hypothetical protein, conserved 0.0029 0.0001 0.0016
Onchocerca volvulus 0.0126 0.0114 0.17
Onchocerca volvulus 0.0034 0.0007 0.0104
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0034 0.0007 0.0438
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0039 0.0012 0.0185
Brugia malayi Carboxyl transferase domain containing protein 0.0098 0.0081 0.1209
Schistosoma mansoni pyruvate carboxylase 0.0039 0.0012 0.0185
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0029 0.0001 0.0016
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0066 0.0044 0.1696
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0056 0.0032 0.2002
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0026 0.163
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0046 0.0021 0.0315
Loa Loa (eye worm) hypothetical protein 0.0164 0.0158 0.2363
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.0001 0.0022
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0039 0.0012 0.0005
Leishmania major cysteinyl-tRNA synthetase, putative 0.0126 0.0114 0.7177
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0165 0.0159 1
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0026 0.1604
Echinococcus multilocularis thymidylate synthase 0.0117 0.0103 0.154
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0004 0.0065
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0126 0.0114 0.0107
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0039 0.0012 0.0185
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0039 0.0012 0.0185
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0042 0.003
Leishmania major acetyl-CoA carboxylase, putative 0.0101 0.0085 0.5359
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0137 0.0126 0.0114
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0075 0.0054 0.3399
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0029 0.0001 0.0016
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.0001 0.0022
Brugia malayi flavodoxin family protein 0.0029 0.0001 0.0011
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0101 0.0085 0.5373
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0042 0.0632
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0042 0.2673
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0042 0.0632
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0101 0.0085 0.1271
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.01 0.0088
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0075 0.0054 0.342
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.01 0.0088
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0117 0.0103 0.154
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0048 0.0023 0.0011
Mycobacterium tuberculosis Probable glycosyltransferase 0.0039 0.0013 0.0001
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0034 0.0007 0.0438
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0003 0.0045
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0126 0.0114 0.7177
Schistosoma mansoni sodium/chloride dependent transporter 0.0164 0.0158 0.2363
Echinococcus granulosus translocator protein 0.0606 0.067 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0029 0.0001 0.001
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0165 0.0159 1
Giardia lamblia Nitric oxide synthase, inducible 0.0066 0.0044 0.3868
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0127 0.0115 0.0103
Onchocerca volvulus 0.0164 0.0158 0.2363
Plasmodium vivax flap endonuclease 1, putative 0.0028 0 0.0031
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0808 0.0904 0.0893
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0808 0.0904 0.0893
Leishmania major trypanothione reductase 0.005 0.0026 0.1604
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0127 0.0115 0.0103
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0004 0.0065
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0075 0.0054 0.0809
Giardia lamblia Cysteinyl-tRNA synthetase 0.0126 0.0114 1
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0032 0.1223
Brugia malayi Pre-SET motif family protein 0.0032 0.0004 0.0065
Brugia malayi dihydrofolate reductase family protein 0.0048 0.0023 0.0342
Brugia malayi Thioredoxin reductase 0.005 0.0026 0.0385
Mycobacterium ulcerans pyruvate carboxylase 0.0039 0.0012 0.0005
Chlamydia trachomatis sulfite reductase 0.0046 0.0021 0.0652
Trypanosoma brucei acetyl-CoA carboxylase 0.0101 0.0085 0.5359
Plasmodium falciparum cysteine--tRNA ligase 0.0126 0.0114 0.7186
Loa Loa (eye worm) hypothetical protein 0.0034 0.0007 0.0104
Echinococcus multilocularis methionine synthase reductase 0.0046 0.0021 0.0315
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0042 0.0632
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0164 0.0158 0.2363
Loa Loa (eye worm) serotonin transporter b 0.0164 0.0158 0.2363
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0034 0.0007 0.0104
Schistosoma mansoni dihydrofolate reductase 0.0048 0.0023 0.0342
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0039 0.0012 0.0754
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0042 0.0035
Chlamydia trachomatis dihydrofolate reductase 0.0048 0.0023 0.0708
Loa Loa (eye worm) solute carrier family 6 member 4 0.0164 0.0158 0.2363
Echinococcus granulosus flap endonuclease 1 0.0028 0 0.0007
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0101 0.0085 0.1271
Brugia malayi Flap endonuclease-1 0.0028 0 0.0007
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0165 0.0159 1
Echinococcus multilocularis flap endonuclease 1 0.0028 0 0.0007
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0048 0.0023 0.0016
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0029 0.0001 0.0016
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0007 0.0408
Plasmodium vivax glutathione reductase, putative 0.005 0.0026 0.163
Loa Loa (eye worm) flavodoxin family protein 0.0029 0.0001 0.0011
Plasmodium falciparum glutathione reductase 0.005 0.0026 0.163
Trichomonas vaginalis sulfite reductase, putative 0.0075 0.0054 0.2076
Plasmodium vivax flavodoxin domain containing protein 0.0066 0.0044 0.2799
Plasmodium falciparum thioredoxin reductase 0.005 0.0026 0.163
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0075 0.0054 0.0047
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0039 0.0012 0.0754
Echinococcus multilocularis translocator protein 0.0606 0.067 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0075 0.0054 0.3399
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0126 0.0114 0.7177
Loa Loa (eye worm) norepinephrine transporter 0.0164 0.0158 0.2363
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0034 0.0007 0.0104
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0029 0.0001 0.0047
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0026 0.0385
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0101 0.0085 0.5373
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0117 0.0103 0.0091
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.8651 1 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0126 0.0114 0.17
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0029 0.0001 0.001
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0165 0.0159 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0039 0.0012 0.0005

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 157 nM BindingDB_Patents: Spectrophotometric 384 Well Assay. Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate. ChEMBL. No reference

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

No literature references available for this target.

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