Detailed information for compound 1660597

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.4 | Formula: C22H20N3NaO6
  • H donors: 2 H acceptors: 4 LogP: 0.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@]1([N-]C(=O)Cc2ccccc2)C(=O)N2[C@@H]1OCC(=C2C(=O)[O-])C[n+]1ccccc1.[Na+]
  • InChi: 1S/C22H21N3O6.Na/c1-30-22(23-17(26)12-15-8-4-2-5-9-15)20(29)25-18(19(27)28)16(14-31-21(22)25)13-24-10-6-3-7-11-24;/h2-11,21H,12-14H2,1H3,(H-,23,26,27,28);/q;+1/p-1/t21-,22+;/m1./s1
  • InChiKey: WTZJWAKDFJZFDO-NSLUPJTDSA-M  


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
Brugia malayi cytochrome P450 0.001 0.0027 0.005
Brugia malayi follicle stimulating hormone receptor 0.0224 0.3214 0.6154
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0011 0.0038 0.0894
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.001 0.0027 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.001 0.0027 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0263 0.0503
Echinococcus multilocularis netrin receptor unc 5 0.0014 0.0081 0.0154
Brugia malayi Uncoordinated protein 44 0.0014 0.0081 0.0154
Plasmodium vivax SET domain protein, putative 0.0029 0.0304 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.001 0.0027 0.0859
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.001 0.0027 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0304 0.0581
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.001 0.0027 0.5
Echinococcus multilocularis Ankyrin 0.0014 0.0083 0.0157
Echinococcus granulosus lamin 0.0026 0.0263 0.0502
Echinococcus granulosus death domain containing protein 0.0014 0.0081 0.0154
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.2875 0.5506
Loa Loa (eye worm) cytochrome P450 family protein 0.001 0.0027 0.0051
Brugia malayi Pre-SET motif family protein 0.0201 0.2875 0.5505
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 0.0079 0.2589
Brugia malayi DOMON domain containing protein 0.0069 0.0898 0.1718
Mycobacterium leprae putative cytochrome p450 0.001 0.0027 0.5
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0061 0.0116
Onchocerca volvulus 0.0029 0.0304 0.0695
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.001 0.0027 0.5
Loa Loa (eye worm) RecQ helicase 0.0021 0.0181 0.0347
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0082 0.0156
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0014 0.0083 0.0082
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.0081 0.008
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 0.3214 0.6154
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.001 0.0027 0.5
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0263 0.0503
Loa Loa (eye worm) hypothetical protein 0.0016 0.0119 0.0228
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0304 0.0303
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0082 0.0157
Loa Loa (eye worm) hypothetical protein 0.0014 0.0081 0.0155
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0001 0.0000000019064
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.001 0.0027 0.5
Brugia malayi Cytochrome P450 family protein 0.0019 0.0153 0.0292
Schistosoma mansoni hypothetical protein 0.001 0.0027 0.0026
Schistosoma mansoni cytochrome P450 0.001 0.0027 0.0026
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0153 1
Onchocerca volvulus 0.0026 0.0263 0.0566
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.001 0.0027 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0304 0.0581
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.001 0.0027 0.5
Echinococcus multilocularis lamin dm0 0.0026 0.0263 0.0502
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.001 0.0027 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0182 0.2588 0.4955
Onchocerca volvulus 0.0026 0.0263 0.0566
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.0936 0.1791
Loa Loa (eye worm) hypothetical protein 0.0013 0.0061 0.0117
Loa Loa (eye worm) hypothetical protein 0.0012 0.0054 0.0104
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0358 0.5222 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0263 0.0502
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0153 1
Brugia malayi intermediate filament protein 0.0026 0.0263 0.0502
Loa Loa (eye worm) hypothetical protein 0.0029 0.0304 0.0582
Loa Loa (eye worm) hypothetical protein 0.0014 0.0083 0.0158
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0009 0.0001 0.0001
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.001 0.0027 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0001 0.0001
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0018 0.0144 1
Echinococcus granulosus intermediate filament protein 0.0026 0.0263 0.0502
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0011 0.0038 0.0894
Brugia malayi Protein kinase domain containing protein 0.0014 0.0081 0.0154
Echinococcus granulosus Ankyrin 0.0014 0.0083 0.0157
Loa Loa (eye worm) hypothetical protein 0.0026 0.0263 0.0503
Brugia malayi Cytochrome P450 family protein 0.0019 0.0153 0.0292
Loa Loa (eye worm) DOMON domain-containing protein 0.0069 0.0898 0.1719
Echinococcus multilocularis lamin 0.0026 0.0263 0.0502
Loa Loa (eye worm) DOMON domain-containing protein 0.0069 0.0898 0.1719
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0153 0.0293
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0288 0.0551
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0153 0.0293
Brugia malayi DOMON domain containing protein 0.0069 0.0898 0.1718
Schistosoma mansoni lamin 0.0026 0.0263 0.0262
Onchocerca volvulus 0.0069 0.0898 0.2544
Echinococcus multilocularis bloom syndrome protein 0.0021 0.0181 0.0346
Loa Loa (eye worm) hypothetical protein 0.0358 0.5222 1
Giardia lamblia Sgs1 DNA helicase, putative 0.0009 0.0001 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.001 0.0027 0.5
Loa Loa (eye worm) cytochrome P450 0.001 0.0027 0.0051
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0358 0.5222 1
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.0181 0.0346
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0153 0.0293
Echinococcus granulosus bloom syndrome protein 0.0021 0.0181 0.0346
Echinococcus granulosus cytochrome P450 2K1 0.001 0.0027 0.005
Leishmania major cytochrome p450-like protein 0.0019 0.0153 1
Brugia malayi Cytochrome P450 family protein 0.001 0.0027 0.005
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0153 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.0081 0.0155
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.001 0.0027 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0304 0.0303
Entamoeba histolytica recQ family helicase, putative 0.0011 0.0038 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.001 0.0027 0.5
Brugia malayi Pre-SET motif family protein 0.0029 0.0304 0.0581
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.001 0.0027 0.5
Brugia malayi Death domain containing protein 0.0014 0.0081 0.0154
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.001 0.0027 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0061 0.0116
Schistosoma mansoni blooms syndrome DNA helicase 0.0016 0.0117 0.0116
Schistosoma mansoni lamin 0.0026 0.0263 0.0262
Loa Loa (eye worm) hypothetical protein 0.0012 0.0054 0.0104
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0153 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0358 0.5222 0.5222
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0304 0.0581
Schistosoma mansoni intermediate filament proteins 0.0026 0.0263 0.0262
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.0081 0.0154
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0358 0.5222 1
Schistosoma mansoni hypothetical protein 0.0014 0.0081 0.008
Loa Loa (eye worm) DOMON domain-containing protein 0.0069 0.0898 0.1719
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0304 0.0303
Echinococcus granulosus lamin dm0 0.0026 0.0263 0.0502
Trichomonas vaginalis DNA helicase recq1, putative 0.0021 0.0181 0.0441
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0304 0.0303
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.0081 0.0154
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.001 0.0027 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0358 0.5222 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0358 0.5222 0.5222
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.0181 0.0441
Loa Loa (eye worm) hypothetical protein 0.0358 0.5222 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0176 0.2508 0.4802
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.001 0.0027 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.001 0.0027 0.5
Onchocerca volvulus 0.0229 0.3291 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0011 0.0038 0.0894
Echinococcus granulosus netrin receptor unc 5 0.0014 0.0081 0.0154
Loa Loa (eye worm) hypothetical protein 0.0026 0.0255 0.0489
Brugia malayi DOMON domain containing protein 0.0069 0.0898 0.1718
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.001 0.0027 0.5
Mycobacterium leprae Conserved hypothetical protein 0.001 0.0027 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0081 0.0154
Echinococcus multilocularis musashi 0.0026 0.0263 0.0502
Echinococcus multilocularis 0.001 0.0027 0.005
Schistosoma mansoni netrin receptor unc5 0.0014 0.0081 0.008
Onchocerca volvulus 0.0069 0.0898 0.2544
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.0936 0.1791
Brugia malayi Cytochrome P450 family protein 0.001 0.0027 0.005
Trichomonas vaginalis set domain proteins, putative 0.0229 0.329 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0304 1

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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