Detailed information for compound 1005585

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.429 | Formula: C20H25N3O6
  • H donors: 3 H acceptors: 4 LogP: -1.59 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1N2[C@@H](O)[C@H]3C[C@@H]4[C@@H]([C@H]2[C@H](C2=C1C(=O)C(=C(C2=O)C)OC)N1[C@H]4OCC1)N3
  • InChi: 1S/C20H25N3O6/c1-7-16(25)12-11(17(26)18(7)28-2)10(6-24)23-15-13-8(5-9(21-13)19(23)27)20-22(14(12)15)3-4-29-20/h8-10,13-15,19-21,24,27H,3-6H2,1-2H3/t8-,9-,10-,13+,14+,15+,19+,20+/m1/s1
  • InChiKey: VNJFKUMZXULKNE-UIYBNTONSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0036 0.0995 0.1156
Mycobacterium leprae Probable lipase LipE 0.0036 0.1022 0.6593
Mycobacterium ulcerans lipase LipD 0.0036 0.1022 0.1995
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.3927 0.4563
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0197 0.1932
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.1022 0.1995
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.1022 0.1022
Loa Loa (eye worm) hypothetical protein 0.0036 0.1022 0.1187
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8606 1
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.0995 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0197 0.1932
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0125 0.5122 0.5952
Echinococcus multilocularis muscleblind protein 1 0.0155 0.6492 0.7543
Mycobacterium leprae conserved hypothetical protein 0.0036 0.1022 0.6593
Schistosoma mansoni hypothetical protein 0.0031 0.0802 0.0932
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.014 0.582 0.6763
Echinococcus granulosus zinc finger protein 0.002 0.0275 0.0319
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.5122 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0995 0.1156
Loa Loa (eye worm) hypothetical protein 0.0036 0.1022 0.1187
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0197 0.5
Onchocerca volvulus 0.015 0.6259 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0156 0.0182
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.1022 0.1995
Loa Loa (eye worm) hypothetical protein 0.0036 0.0995 0.1156
Leishmania major hypothetical protein, conserved 0.0029 0.0698 0.1362
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0906 0.0906
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0197 0.5
Plasmodium vivax hypothetical protein, conserved 0.0036 0.1022 1
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.1022 1
Toxoplasma gondii ABC1 family protein 0.0036 0.1022 0.1995
Loa Loa (eye worm) hypothetical protein 0.0048 0.155 0.1801
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.155 0.3026
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0156 0.0182
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.155 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.155 0.3026
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1022 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.014 0.582 0.6763
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0197 0.0229
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.1022 0.1022
Schistosoma mansoni hypothetical protein 0.0021 0.0324 0.0377
Loa Loa (eye worm) beta-lactamase 0.0036 0.1022 0.1187
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0125 0.5122 0.5122
Brugia malayi PHD-finger family protein 0.0025 0.0525 0.061
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0125 0.5122 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0185 0.0215
Echinococcus multilocularis muscleblind protein 0.0155 0.6492 0.7543
Loa Loa (eye worm) hypothetical protein 0.0029 0.0698 0.0811
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0414 0.0481
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0698 0.683
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0324 0.0377
Loa Loa (eye worm) hypothetical protein 0.0036 0.0995 0.1156
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.1022 0.1022
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.2158 0.2508
Mycobacterium ulcerans hypothetical protein 0.0048 0.155 0.3026
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8606 1
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0698 0.683
Brugia malayi beta-lactamase family protein 0.0036 0.1022 0.1187
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0414 0.0481
Echinococcus granulosus GPCR family 2 0.0031 0.0802 0.0932
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.155 0.3026
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0698 0.683
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.0086
Loa Loa (eye worm) hypothetical protein 0.0036 0.1022 0.1187
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0197 0.0229
Schistosoma mansoni aldehyde dehydrogenase 0.0125 0.5122 0.5952
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0201 0.8606 1
Brugia malayi Muscleblind-like protein 0.0155 0.6492 0.7543
Brugia malayi TAR-binding protein 0.0201 0.8606 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0125 0.5122 0.5952
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1022 1
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.5089 0.5914
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0802 0.0932
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0197 0.0229
Trypanosoma brucei ISWI complex protein 0.0016 0.0074 0.0724
Loa Loa (eye worm) hypothetical protein 0.0048 0.155 0.1801
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.155 0.3026
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.155 0.3026
Loa Loa (eye worm) hypothetical protein 0.0043 0.1358 0.1578
Loa Loa (eye worm) hypothetical protein 0.0048 0.155 0.1801
Brugia malayi beta-lactamase family protein 0.0036 0.1022 0.1187
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.1022 0.1187
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1022 0.1187
Loa Loa (eye worm) hypothetical protein 0.0036 0.1022 0.1187
Mycobacterium tuberculosis Conserved protein 0.0036 0.1022 0.1022
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.014 0.582 0.6763
Onchocerca volvulus 0.0036 0.1022 0.1633
Loa Loa (eye worm) hypothetical protein 0.0036 0.0995 0.1156
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1022 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0698 0.7012
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0197 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0802 0.0932
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0906 0.0906
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0197 0.1274
Toxoplasma gondii aldehyde dehydrogenase 0.0125 0.5122 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0197 0.1932
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.014 0.582 0.6763
Schistosoma mansoni hypothetical protein 0.0031 0.0802 0.0932
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.014 0.582 0.6763
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.014 0.582 0.6763
Echinococcus granulosus tar DNA binding protein 0.0201 0.8606 1
Schistosoma mansoni hypothetical protein 0.0031 0.0802 0.0932
Loa Loa (eye worm) hypothetical protein 0.0036 0.1022 0.1187
Schistosoma mansoni ap endonuclease 0.0018 0.0197 0.0229
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.155 0.3026
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0197 0.1984
Echinococcus granulosus muscleblind protein 0.0155 0.6492 0.7543
Loa Loa (eye worm) hypothetical protein 0.0031 0.0802 0.0932
Schistosoma mansoni hypothetical protein 0.0068 0.2481 0.2883
Trypanosoma cruzi ISWI complex protein 0.0016 0.0074 0.0724
Schistosoma mansoni bromodomain containing protein 0.0064 0.2327 0.2703
Toxoplasma gondii exonuclease III APE 0.0018 0.0197 0.0385
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.1043 0.1212
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.155 0.3026
Loa Loa (eye worm) TAR-binding protein 0.0201 0.8606 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1022 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0197 0.1932
Onchocerca volvulus 0.0048 0.155 0.2476
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.1022 0.1022
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.5122 1
Brugia malayi beta-lactamase 0.0036 0.1022 0.1187
Schistosoma mansoni aldehyde dehydrogenase 0.0125 0.5122 0.5952
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0036 0.0995 0.5
Brugia malayi Bromodomain containing protein 0.0039 0.1154 0.1341
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1022 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0802 0.0932
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.155 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0698 0.7012
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0197 0.1932
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.2481 0.2883
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0156 0.0182
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1022 0.1187
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0414 0.0481
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.1022 0.1187
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.155 0.3026
Trypanosoma cruzi ISWI complex protein 0.0016 0.0074 0.0724
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.1022 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.1022 0.1022
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.0995 0.0995
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0802 0.0932
Mycobacterium ulcerans beta-lactamase 0.0036 0.1022 0.1995
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.1043 0.1212
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0698 0.1362
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.155 1
Echinococcus multilocularis GPCR, family 2 0.0031 0.0802 0.0932
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0802 0.0932
Leishmania major hypothetical protein, conserved 0.0036 0.1022 0.1995
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.582 0.6763
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.1022 0.1022
Brugia malayi RNA binding protein 0.0201 0.8606 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.2676 0.3109
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0197 0.0197
Echinococcus multilocularis zinc finger protein 0.002 0.0275 0.0319
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.1022 0.1022
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0197 0.1932
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.155 0.3026
Brugia malayi MH2 domain containing protein 0.0124 0.5089 0.5914
Mycobacterium tuberculosis Conserved protein 0.0036 0.1022 0.1022
Loa Loa (eye worm) hypothetical protein 0.0039 0.1157 0.1345
Brugia malayi AMP-binding enzyme family protein 0.0048 0.155 0.1801
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.5089 0.5914
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.155 0.155
Trichomonas vaginalis esterase, putative 0.0036 0.1022 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.1022 0.1187
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0156 0.0182
Brugia malayi RNA recognition motif domain containing protein 0.0201 0.8606 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.3927 0.4563
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8606 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0036 0.0995 0.1943
Brugia malayi hypothetical protein 0.015 0.6259 0.7273
Mycobacterium ulcerans hypothetical protein 0.0036 0.1022 0.1995
Loa Loa (eye worm) hypothetical protein 0.0042 0.1268 0.1474
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0802 0.0932
Loa Loa (eye worm) RNA binding protein 0.0201 0.8606 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0197 0.0385
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.1022 0.1187
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.155 0.3026
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0156 0.0182
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.5122 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.155 1
Brugia malayi AMP-binding enzyme family protein 0.0048 0.155 0.1801
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8606 1
Brugia malayi hypothetical protein 0.0019 0.0222 0.0258
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0698 0.683
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.582 0.6763
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.582 0.6763
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0802 0.0932
Schistosoma mansoni zinc finger protein 0.0016 0.0074 0.0086
Loa Loa (eye worm) hypothetical protein 0.0068 0.2481 0.2883
Loa Loa (eye worm) hypothetical protein 0.0017 0.0156 0.0182
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0156 0.0182
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.3927 0.4563
Onchocerca volvulus 0.0036 0.1022 0.1633
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0197 0.0229
Mycobacterium tuberculosis Conserved protein 0.0036 0.1022 0.1022
Schistosoma mansoni ap endonuclease 0.0018 0.0197 0.0229
Loa Loa (eye worm) hypothetical protein 0.0099 0.3927 0.4563
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0906 0.0906
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.155 0.155
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.0995 0.974
Schistosoma mansoni zinc finger protein 0.002 0.0275 0.0319
Loa Loa (eye worm) hypothetical protein 0.0155 0.6492 0.7543
Onchocerca volvulus 0.0036 0.1022 0.1633
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0156 0.0182
Loa Loa (eye worm) hypothetical protein 0.0155 0.6492 0.7543
Brugia malayi hypothetical protein 0.0029 0.0698 0.0811
Brugia malayi AMP-binding enzyme family protein 0.0048 0.155 0.1801
Loa Loa (eye worm) hypothetical protein 0.0036 0.1022 0.1187
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.2158 0.2508
Loa Loa (eye worm) hypothetical protein 0.015 0.6259 0.7273
Echinococcus multilocularis tar DNA binding protein 0.0201 0.8606 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0156 0.0182
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.155 1
Leishmania major hypothetical protein, conserved 0.0016 0.0074 0.0144
Schistosoma mansoni tar DNA-binding protein 0.0201 0.8606 1
Schistosoma mansoni hypothetical protein 0.0031 0.0802 0.0932
Brugia malayi Bromodomain containing protein 0.0076 0.2877 0.3343
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0197 0.0385
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.1022 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0906 0.0906

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against Escherichia coli ATCC 10536 after 16 to 20 hrs ChEMBL. 8229009

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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