Detailed information for compound 974622

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.555 | Formula: C27H32N2O3
  • H donors: 3 H acceptors: 2 LogP: 4.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@](C(=O)Nc1ccc(cc1)OCCc1ccc(cc1)c1ccc(cc1)C(C)C)(N)C
  • InChi: 1S/C27H32N2O3/c1-19(2)21-8-10-23(11-9-21)22-6-4-20(5-7-22)16-17-32-25-14-12-24(13-15-25)29-26(31)27(3,28)18-30/h4-15,19,30H,16-18,28H2,1-3H3,(H,29,31)/t27-/m0/s1
  • InChiKey: DWJIDNRPFHFQFH-MHZLTWQESA-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
Onchocerca volvulus 0.0078 0.1107 0.2407
Plasmodium vivax hypothetical protein, conserved 0.0078 0.1107 0.127
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0807 0.0807
Toxoplasma gondii hypothetical protein 0.046 0.7973 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0108 0.0108
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0108 1
Trypanosoma brucei Peptide deformylase 2 0.0176 0.2861 0.6483
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Brugia malayi CXXC zinc finger family protein 0.0029 0.0222 0.023
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0108 0.0054
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0077 0.008
Mycobacterium tuberculosis Conserved protein 0.0078 0.1107 0.1214
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0351 0.0351
Mycobacterium tuberculosis Conserved protein 0.0078 0.1107 0.1214
Plasmodium falciparum peptide deformylase 0.046 0.7973 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Loa Loa (eye worm) hypothetical protein 0.0071 0.0975 0.1008
Brugia malayi beta-lactamase 0.0078 0.1107 0.1145
Trypanosoma cruzi Peptide deformylase 2, putative 0.0176 0.2861 0.6483
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0639 0.0909
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0037 0.0364 0.0693
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.026 0.4378 1
Mycobacterium tuberculosis Probable lipase LipD 0.0078 0.1107 0.1214
Loa Loa (eye worm) hypothetical protein 0.0041 0.0437 0.0453
Echinococcus granulosus cpg binding protein 0.0032 0.0286 0.0286
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0013 0.0018
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Onchocerca volvulus 0.0078 0.1107 0.2407
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0065 0.0068
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0108 0.01
Toxoplasma gondii ABC1 family protein 0.0078 0.1107 0.127
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0508 0.1026
Schistosoma mansoni ap endonuclease 0.0022 0.0108 0.0154
Schistosoma mansoni cellular tumor antigen P53 0.0084 0.1214 0.1725
Echinococcus multilocularis tar DNA binding protein 0.0125 0.1949 0.1949
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0108 0.01
Echinococcus granulosus dna polymerase kappa 0.002 0.0065 0.0065
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0108 0.01
Loa Loa (eye worm) hypothetical protein 0.0038 0.0395 0.0409
Echinococcus multilocularis dna polymerase eta 0.002 0.0065 0.0065
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0078 0.1107 0.1573
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0239 0.4008 0.4146
Mycobacterium ulcerans lipase LipD 0.0078 0.1107 0.1317
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0822 0.1168
Loa Loa (eye worm) beta-lactamase 0.0078 0.1107 0.1145
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.046 0.7973 1
Schistosoma mansoni glutaminase 0.0266 0.4481 0.6368
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.1107 0.2416
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.046 0.7973 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0108 0.0095
Mycobacterium tuberculosis Conserved protein 0.0078 0.1107 0.1214
Schistosoma mansoni zinc finger protein 0.0021 0.0087 0.0124
Loa Loa (eye worm) TAR-binding protein 0.0125 0.1949 0.2016
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Toxoplasma gondii hypothetical protein 0.0042 0.0461 0.0448
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0113 0.1738 0.1799
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0141 0.0141
Leishmania major hypothetical protein, conserved 0.0078 0.1107 0.2416
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0682 0.0706
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.046 0.7973 0.9211
Schistosoma mansoni cpg binding protein 0.0029 0.0222 0.0315
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.026 0.4378 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0065 0.0068
Echinococcus granulosus zinc finger protein 0.0021 0.0087 0.0087
Trypanosoma brucei hypothetical protein, conserved 0.0078 0.1107 0.2416
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Leishmania major polypeptide deformylase-like protein, putative 0.0176 0.2861 0.6483
Plasmodium vivax SET domain protein, putative 0.0035 0.0334 0.0287
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0141 0.02
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0682 0.0682
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0747 0.0813
Onchocerca volvulus 0.0113 0.1738 0.3779
Onchocerca volvulus 0.0084 0.1214 0.2639
Schistosoma mansoni ap endonuclease 0.0022 0.0108 0.0154
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0078 0.1107 0.1145
Echinococcus granulosus histone lysine methyltransferase setb 0.0052 0.0639 0.0639
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0176 0.2861 0.6483
Schistosoma mansoni hypothetical protein 0.0113 0.1738 0.247
Trypanosoma brucei 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
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0078 0.1107 0.1145
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.03 0.03
Brugia malayi Bromodomain containing protein 0.0038 0.0394 0.0407
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1107 0.2297
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1107 0.2297
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0078 0.1107 0.1317
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0024 0.0025
Chlamydia trachomatis peptide deformylase 0.046 0.7973 0.5
Echinococcus multilocularis dnaJ subfamily B 0.0408 0.7037 0.7037
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0065 0.0093
Trichomonas vaginalis esterase, 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
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0108 0.0095
Loa Loa (eye worm) hypothetical protein 0.0044 0.0501 0.0518
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0682 0.097
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0078 0.1107 0.1214
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0037 0.0364 0.0693
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0177 0.2886 0.2986
Mycobacterium tuberculosis Probable esterase LipL 0.0078 0.1107 0.1214
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0065 0.0065
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.1949 0.2016
Schistosoma mansoni survival motor neuron protein 0.0113 0.1738 0.247
Mycobacterium tuberculosis Conserved hypothetical protein 0.0137 0.2167 0.2449
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0065 0.0068
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0498 0.865 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0682 0.0682
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0807 0.0807
Loa Loa (eye worm) hypothetical protein 0.0052 0.0639 0.0662
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0108 0.0108
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0351 0.0351
Brugia malayi hypothetical protein 0.0122 0.1903 0.1969
Brugia malayi Bromodomain containing protein 0.0076 0.1081 0.1118
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1949 0.2769
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0123 0.1918 0.4296
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0013 0.0013
Onchocerca volvulus Huntingtin homolog 0.0122 0.1903 0.4136
Schistosoma mansoni hypothetical protein 0.0169 0.2744 0.3899
Onchocerca volvulus 0.0029 0.0222 0.0483
Onchocerca volvulus 0.0272 0.46 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0037 0.0364 0.0693
Loa Loa (eye worm) hypothetical protein 0.0122 0.1903 0.1969
Trichomonas vaginalis glutaminase, putative 0.0266 0.4481 0.9738
Mycobacterium ulcerans hypothetical protein 0.0137 0.2167 0.2658
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0334 0.0474
Echinococcus multilocularis tumor protein p63 0.0573 1 1
Brugia malayi TAR-binding protein 0.0125 0.1949 0.2016
Mycobacterium ulcerans glutaminase 0.0266 0.4481 0.5585
Brugia malayi glutaminase DH11.1 0.0266 0.4481 0.4637
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0013 0.0013
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0639 0.0909
Trichomonas vaginalis conserved hypothetical protein 0.0172 0.2799 0.6028
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0176 0.2861 0.6483
Onchocerca volvulus Huntingtin homolog 0.0122 0.1903 0.4136
Brugia malayi beta-lactamase family protein 0.0078 0.1107 0.1145
Echinococcus granulosus beta LACTamase domain containing family member 0.0078 0.1107 0.1107
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0141 0.0141
Trypanosoma brucei mitochondrial DNA polymerase beta 0.026 0.4378 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0078 0.1107 0.1573
Schistosoma mansoni hypothetical protein 0.0169 0.2744 0.3899
Loa Loa (eye worm) hypothetical protein 0.0084 0.1214 0.1256
Echinococcus multilocularis zinc finger protein 0.0021 0.0087 0.0087
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0108 0.005
Mycobacterium ulcerans esterase/lipase LipP 0.0078 0.1107 0.1317
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0078 0.1107 0.1214
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0334 0.0474
Echinococcus multilocularis beta LACTamase domain containing family member 0.0078 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0122 0.1903 0.1969
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0065 0.0065
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0682 0.097
Brugia malayi beta-lactamase family protein 0.0078 0.1107 0.1145
Trichomonas vaginalis penicillin-binding protein, putative 0.0078 0.1107 0.2297
Loa Loa (eye worm) hypothetical protein 0.0177 0.2886 0.2986
Schistosoma mansoni cpg binding protein 0.0032 0.0286 0.0406
Echinococcus multilocularis dna polymerase kappa 0.002 0.0065 0.0065
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0123 0.1918 0.4296
Brugia malayi hypothetical protein 0.0554 0.9665 1
Plasmodium vivax peptide deformylase, putative 0.046 0.7973 1
Echinococcus granulosus survival motor neuron protein 1 0.0554 0.9665 0.9665
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0037 0.0364 0.0693
Mycobacterium tuberculosis Probable lipase LipE 0.0078 0.1107 0.1214
Schistosoma mansoni DNA polymerase eta 0.002 0.0065 0.0093
Mycobacterium ulcerans peptide deformylase 0.046 0.7973 1
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.1107 0.2297
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.1107 0.2416
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0682 0.0682
Schistosoma mansoni hypothetical protein 0.0408 0.7037 1
Schistosoma mansoni cpg binding protein 0.0032 0.0286 0.0406
Mycobacterium tuberculosis Probable hydrolase 0.0078 0.1107 0.1214
Echinococcus multilocularis survival motor neuron protein 1 0.0554 0.9665 0.9665
Echinococcus multilocularis geminin 0.0169 0.2744 0.2744
Trypanosoma cruzi Peptide deformylase 2, putative 0.0176 0.2861 0.6483
Mycobacterium ulcerans beta-lactamase 0.0078 0.1107 0.1317
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0123 0.1918 0.4296
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0108 0.0112
Brugia malayi Pre-SET motif family protein 0.0239 0.4008 0.4146
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0222 0.023
Onchocerca volvulus 0.0078 0.1107 0.2407
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0334 0.0287
Brugia malayi RNA binding protein 0.0125 0.1949 0.2016
Echinococcus granulosus geminin 0.0169 0.2744 0.2744
Loa Loa (eye worm) hypothetical protein 0.0554 0.9665 1
Trypanosoma brucei Polypeptide deformylase 1 0.0176 0.2861 0.6483
Mycobacterium ulcerans hypothetical protein 0.0078 0.1107 0.1317
Loa Loa (eye worm) glutaminase 2 0.0266 0.4481 0.4637
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0334 0.0334
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Trichomonas vaginalis set domain proteins, putative 0.0272 0.46 1
Echinococcus granulosus tar DNA binding protein 0.0125 0.1949 0.1949
Trichomonas vaginalis penicillin-binding protein, putative 0.0078 0.1107 0.2297
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0682 0.097
Treponema pallidum polypeptide deformylase (def) 0.046 0.7973 1
Leishmania major mitochondrial DNA polymerase beta 0.026 0.4378 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0682 0.0706
Loa Loa (eye worm) hypothetical protein 0.002 0.0065 0.0068
Echinococcus granulosus dnaJ subfamily B 0.0408 0.7037 0.7037
Echinococcus multilocularis cpg binding protein 0.0032 0.0286 0.0286
Loa Loa (eye worm) glutaminase 0.0266 0.4481 0.4637
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0108 1
Loa Loa (eye worm) RNA binding protein 0.0125 0.1949 0.2016
Brugia malayi Pre-SET motif family protein 0.0035 0.0334 0.0345
Onchocerca volvulus 0.0035 0.0334 0.0726
Schistosoma mansoni hypothetical protein 0.0021 0.0077 0.011
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0065 0.0093
Loa Loa (eye worm) hypothetical protein 0.0078 0.1107 0.1145
Echinococcus granulosus dna polymerase eta 0.002 0.0065 0.0065
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0013 0.0018
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0108 0.0112
Brugia malayi PHD-finger family protein 0.0026 0.0183 0.0189
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0078 0.1107 0.1214
Schistosoma mansoni bromodomain containing protein 0.0065 0.0871 0.1237

Activities

No activities found for this compound.

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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