Detailed information for compound 1183005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.475 | Formula: C24H26N2O3
  • H donors: 3 H acceptors: 2 LogP: 3.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@](C(=O)Nc1ccc(cc1)OCCc1ccc(cc1)c1ccccc1)(N)C
  • InChi: 1S/C24H26N2O3/c1-24(25,17-27)23(28)26-21-11-13-22(14-12-21)29-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14,27H,15-17,25H2,1H3,(H,26,28)/t24-/m0/s1
  • InChiKey: WBVDDJXRYCKCNU-DEOSSOPVSA-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
Echinococcus granulosus dna polymerase eta 0.002 0.0065 0.0065
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0682 0.0682
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1107 0.2297
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0351 0.0351
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0077 0.008
Chlamydia trachomatis peptide deformylase 0.046 0.7973 0.5
Loa Loa (eye worm) RNA binding protein 0.0125 0.1949 0.2016
Trypanosoma brucei Peptide deformylase 2 0.0176 0.2861 0.6483
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0123 0.1918 0.4296
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0108 0.0095
Mycobacterium tuberculosis Conserved hypothetical protein 0.0137 0.2167 0.2449
Echinococcus multilocularis dna polymerase eta 0.002 0.0065 0.0065
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0334 0.0474
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Brugia malayi beta-lactamase family protein 0.0078 0.1107 0.1145
Onchocerca volvulus 0.0078 0.1107 0.2407
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0065 0.0068
Echinococcus multilocularis survival motor neuron protein 1 0.0554 0.9665 0.9665
Schistosoma mansoni survival motor neuron protein 0.0113 0.1738 0.247
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0113 0.1738 0.1799
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0078 0.1107 0.1214
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.026 0.4378 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0078 0.1107 0.2297
Brugia malayi Pre-SET motif family protein 0.0239 0.4008 0.4146
Mycobacterium ulcerans hypothetical protein 0.0137 0.2167 0.2658
Onchocerca volvulus 0.0078 0.1107 0.2407
Schistosoma mansoni zinc finger protein 0.0021 0.0087 0.0124
Mycobacterium ulcerans beta-lactamase 0.0078 0.1107 0.1317
Trichomonas vaginalis glutaminase, putative 0.0266 0.4481 0.9738
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0682 0.0706
Schistosoma mansoni bromodomain containing protein 0.0065 0.0871 0.1237
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0037 0.0364 0.0693
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0334 0.0474
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0108 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0334 0.0287
Onchocerca volvulus 0.0078 0.1107 0.2407
Mycobacterium tuberculosis Probable lipase LipE 0.0078 0.1107 0.1214
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.046 0.7973 0.9211
Mycobacterium tuberculosis Conserved protein 0.0078 0.1107 0.1214
Brugia malayi TAR-binding protein 0.0125 0.1949 0.2016
Schistosoma mansoni ap endonuclease 0.0022 0.0108 0.0154
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0065 0.0065
Brugia malayi beta-lactamase family protein 0.0078 0.1107 0.1145
Brugia malayi PHD-finger family protein 0.0026 0.0183 0.0189
Mycobacterium ulcerans glutaminase 0.0266 0.4481 0.5585
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0334 0.0334
Plasmodium falciparum peptide deformylase 0.046 0.7973 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.026 0.4378 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0176 0.2861 0.6483
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0176 0.2861 0.6483
Echinococcus multilocularis geminin 0.0169 0.2744 0.2744
Mycobacterium tuberculosis Conserved protein 0.0078 0.1107 0.1214
Echinococcus granulosus cpg binding protein 0.0032 0.0286 0.0286
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0239 0.4008 0.4146
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Mycobacterium tuberculosis Probable lipase LipD 0.0078 0.1107 0.1214
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.046 0.7973 1
Echinococcus granulosus dna polymerase kappa 0.002 0.0065 0.0065
Loa Loa (eye worm) glutaminase 2 0.0266 0.4481 0.4637
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.03 0.03
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0141 0.0141
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0013 0.0018
Echinococcus multilocularis beta LACTamase domain containing family member 0.0078 0.1107 0.1107
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0498 0.865 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0052 0.0639 0.0639
Brugia malayi CXXC zinc finger family protein 0.0029 0.0222 0.023
Loa Loa (eye worm) hypothetical protein 0.0177 0.2886 0.2986
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0037 0.0364 0.0693
Loa Loa (eye worm) hypothetical protein 0.002 0.0065 0.0068
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0108 0.01
Brugia malayi beta-lactamase 0.0078 0.1107 0.1145
Schistosoma mansoni cpg binding protein 0.0029 0.0222 0.0315
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1107 0.2297
Loa Loa (eye worm) hypothetical protein 0.0038 0.0395 0.0409
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0222 0.023
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0037 0.0364 0.0693
Schistosoma mansoni hypothetical protein 0.0021 0.0077 0.011
Schistosoma mansoni cellular tumor antigen P53 0.0084 0.1214 0.1725
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0108 0.0108
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0682 0.0682
Onchocerca volvulus 0.0084 0.1214 0.2639
Trypanosoma brucei Polypeptide deformylase 1 0.0176 0.2861 0.6483
Schistosoma mansoni hypothetical protein 0.0169 0.2744 0.3899
Brugia malayi hypothetical protein 0.0554 0.9665 1
Schistosoma mansoni hypothetical protein 0.0113 0.1738 0.247
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Echinococcus granulosus survival motor neuron protein 1 0.0554 0.9665 0.9665
Schistosoma mansoni cpg binding protein 0.0032 0.0286 0.0406
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0639 0.0909
Toxoplasma gondii ABC1 family protein 0.0078 0.1107 0.127
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.046 0.7973 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.1903 0.1969
Loa Loa (eye worm) hypothetical protein 0.0554 0.9665 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0078 0.1107 0.1573
Schistosoma mansoni cpg binding protein 0.0032 0.0286 0.0406
Brugia malayi Bromodomain containing protein 0.0038 0.0394 0.0407
Onchocerca volvulus Huntingtin homolog 0.0122 0.1903 0.4136
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Trypanosoma brucei hypothetical protein, conserved 0.0078 0.1107 0.2416
Toxoplasma gondii hypothetical protein 0.046 0.7973 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0108 0.0112
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0747 0.0813
Echinococcus granulosus dnaJ subfamily B 0.0408 0.7037 0.7037
Trypanosoma cruzi Peptide deformylase 2, putative 0.0176 0.2861 0.6483
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0123 0.1918 0.4296
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0024 0.0025
Echinococcus granulosus geminin 0.0169 0.2744 0.2744
Mycobacterium tuberculosis Probable hydrolase 0.0078 0.1107 0.1214
Trichomonas vaginalis set domain proteins, putative 0.0272 0.46 1
Loa Loa (eye worm) TAR-binding protein 0.0125 0.1949 0.2016
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0682 0.0682
Echinococcus granulosus tar DNA binding protein 0.0125 0.1949 0.1949
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0682 0.097
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0639 0.0909
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0013 0.0013
Brugia malayi glutaminase DH11.1 0.0266 0.4481 0.4637
Mycobacterium ulcerans esterase/lipase LipP 0.0078 0.1107 0.1317
Mycobacterium ulcerans lipase LipD 0.0078 0.1107 0.1317
Onchocerca volvulus 0.0113 0.1738 0.3779
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0508 0.1026
Mycobacterium ulcerans hypothetical protein 0.0078 0.1107 0.1317
Trypanosoma brucei mitochondrial DNA polymerase beta 0.026 0.4378 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0807 0.0807
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0065 0.0093
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0141 0.02
Echinococcus multilocularis dnaJ subfamily B 0.0408 0.7037 0.7037
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0065 0.0068
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0065 0.0068
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.1107 0.2416
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1107 0.2297
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0078 0.1107 0.1214
Plasmodium vivax hypothetical protein, conserved 0.0078 0.1107 0.127
Toxoplasma gondii hypothetical protein 0.0042 0.0461 0.0448
Leishmania major hypothetical protein, conserved 0.0078 0.1107 0.2416
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0682 0.097
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0108 1
Onchocerca volvulus 0.0029 0.0222 0.0483
Loa Loa (eye worm) hypothetical protein 0.0044 0.0501 0.0518
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0013 0.0018
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0065 0.0065
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0078 0.1107 0.1317
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0078 0.1107 0.1214
Mycobacterium ulcerans peptide deformylase 0.046 0.7973 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0013 0.0013
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0108 0.01
Brugia malayi RNA binding protein 0.0125 0.1949 0.2016
Loa Loa (eye worm) beta-lactamase 0.0078 0.1107 0.1145
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0177 0.2886 0.2986
Brugia malayi Pre-SET motif family protein 0.0035 0.0334 0.0345
Trichomonas vaginalis esterase, putative 0.0078 0.1107 0.2297
Brugia malayi Bromodomain containing protein 0.0076 0.1081 0.1118
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.1107 0.2416
Schistosoma mansoni DNA polymerase eta 0.002 0.0065 0.0093
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0108 0.01
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0052 0.0639 0.0639
Trichomonas vaginalis penicillin-binding protein, putative 0.0078 0.1107 0.2297
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.1949 0.2016
Loa Loa (eye worm) hypothetical protein 0.0071 0.0975 0.1008
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0351 0.0351
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0108 0.0108
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0078 0.1107 0.1145
Brugia malayi hypothetical protein 0.0122 0.1903 0.1969
Trypanosoma cruzi Peptide deformylase 2, putative 0.0176 0.2861 0.6483
Mycobacterium tuberculosis Probable esterase LipL 0.0078 0.1107 0.1214
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0108 0.005
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0822 0.1168
Trichomonas vaginalis conserved hypothetical protein 0.0172 0.2799 0.6028
Schistosoma mansoni glutaminase 0.0266 0.4481 0.6368
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0108 0.0095
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0078 0.1107 0.1145
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0108 0.0054
Plasmodium vivax peptide deformylase, putative 0.046 0.7973 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1214 0.1256
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0108 0.0112
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Loa Loa (eye worm) hypothetical protein 0.0052 0.0639 0.0662
Schistosoma mansoni hypothetical protein 0.0408 0.7037 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Loa Loa (eye worm) hypothetical protein 0.0041 0.0437 0.0453
Treponema pallidum polypeptide deformylase (def) 0.046 0.7973 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0682 0.0682
Echinococcus granulosus zinc finger protein 0.0021 0.0087 0.0087
Leishmania major polypeptide deformylase-like protein, putative 0.0176 0.2861 0.6483
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0682 0.097
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0078 0.1107 0.1573
Onchocerca volvulus 0.0272 0.46 1
Onchocerca volvulus Huntingtin homolog 0.0122 0.1903 0.4136
Leishmania major mitochondrial DNA polymerase beta 0.026 0.4378 1
Plasmodium vivax SET domain protein, putative 0.0035 0.0334 0.0287
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0108 0.01
Echinococcus multilocularis zinc finger protein 0.0021 0.0087 0.0087
Echinococcus multilocularis tar DNA binding protein 0.0125 0.1949 0.1949
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0037 0.0364 0.0693
Echinococcus multilocularis cpg binding protein 0.0032 0.0286 0.0286
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0123 0.1918 0.4296
Loa Loa (eye worm) hypothetical protein 0.0122 0.1903 0.1969
Mycobacterium tuberculosis Conserved protein 0.0078 0.1107 0.1214
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.1949 0.2016
Schistosoma mansoni ap endonuclease 0.0022 0.0108 0.0154
Loa Loa (eye worm) glutaminase 0.0266 0.4481 0.4637
Echinococcus granulosus beta LACTamase domain containing family member 0.0078 0.1107 0.1107
Echinococcus multilocularis dna polymerase kappa 0.002 0.0065 0.0065
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0065 0.0093
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0682 0.0706
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0807 0.0807
Schistosoma mansoni hypothetical protein 0.0169 0.2744 0.3899
Onchocerca volvulus 0.0035 0.0334 0.0726
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0141 0.0141

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 14 % Metabolic stability in C57BL/6 mouse assessed as alcohol pro-drug to phosphate drug conversion at 10 mg/kg, po after 6 hrs ChEMBL. 20304639
Activity (functional) = 81 % Immunomodulatory activity in C57BL/6 mouse assessed as lymphopenia at 10 mg/kg, po after 6 hrs by complete blood count analysis ChEMBL. 19282175
Activity (functional) = 81 % Immunomodulatory activity in C57BL/6 mouse assessed as induction of lymphopenia at 10 mg/kg, po after 6 hrs by complete blood count analysis ChEMBL. 20304639
Drug metabolism (ADMET) = 70 % Prodrug conversion in mouse assessed as corresponding phosphate generation at 10 mg/kg, po ChEMBL. 23245510

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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