Detailed information for compound 258811

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.416 | Formula: C22H22N3NaO6+
  • H donors: 1 H acceptors: 4 LogP: 0.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2[C@H]1OCC(=C2C(=O)[O-])C[n+]1ccccc1.[NaH+]
  • 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/t21-,22+;/m1./s1
  • InChiKey: WTZJWAKDFJZFDO-NSLUPJTDSA-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 netrin receptor unc 5 0.0014 0.0081 0.0154
Brugia malayi DOMON domain containing protein 0.0069 0.0898 0.1718
Loa Loa (eye worm) hypothetical protein 0.0026 0.0255 0.0489
Mycobacterium leprae Conserved hypothetical protein 0.001 0.0027 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.001 0.0027 0.5
Echinococcus multilocularis 0.001 0.0027 0.005
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0081 0.0154
Echinococcus multilocularis musashi 0.0026 0.0263 0.0502
Onchocerca volvulus 0.0069 0.0898 0.2544
Schistosoma mansoni netrin receptor unc5 0.0014 0.0081 0.008
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.0936 0.1791
Trichomonas vaginalis set domain proteins, putative 0.0229 0.329 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0304 1
Brugia malayi Cytochrome P450 family protein 0.001 0.0027 0.005
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0153 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0054 0.0104
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.0081 0.0154
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0358 0.5222 0.5222
Schistosoma mansoni intermediate filament proteins 0.0026 0.0263 0.0262
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0304 0.0581
Echinococcus granulosus lamin dm0 0.0026 0.0263 0.0502
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0304 0.0303
Schistosoma mansoni hypothetical protein 0.0014 0.0081 0.008
Loa Loa (eye worm) DOMON domain-containing protein 0.0069 0.0898 0.1719
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0358 0.5222 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.0081 0.0154
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0304 0.0303
Trichomonas vaginalis DNA helicase recq1, putative 0.0021 0.0181 0.0441
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.001 0.0027 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.0181 0.0441
Loa Loa (eye worm) hypothetical protein 0.0358 0.5222 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0358 0.5222 0.5222
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing 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
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0011 0.0038 0.0894
Onchocerca volvulus 0.0229 0.3291 1
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
Brugia malayi Cytochrome P450 family protein 0.001 0.0027 0.005
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.001 0.0027 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.0081 0.0155
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0153 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0304 0.0303
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.001 0.0027 0.5
Entamoeba histolytica recQ family helicase, putative 0.0011 0.0038 0.5
Brugia malayi Death domain containing protein 0.0014 0.0081 0.0154
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
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.001 0.0027 0.5
Schistosoma mansoni blooms syndrome DNA helicase 0.0016 0.0117 0.0116
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0061 0.0116
Schistosoma mansoni lamin 0.0026 0.0263 0.0262
Loa Loa (eye worm) DOMON domain-containing protein 0.0069 0.0898 0.1719
Echinococcus multilocularis lamin 0.0026 0.0263 0.0502
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
Loa Loa (eye worm) hypothetical protein 0.0026 0.0263 0.0503
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0153 0.0293
Brugia malayi DOMON domain containing protein 0.0069 0.0898 0.1718
Onchocerca volvulus 0.0069 0.0898 0.2544
Schistosoma mansoni lamin 0.0026 0.0263 0.0262
Loa Loa (eye worm) CYP4Cod1 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) hypothetical protein 0.0358 0.5222 1
Echinococcus multilocularis bloom syndrome protein 0.0021 0.0181 0.0346
Giardia lamblia Sgs1 DNA helicase, putative 0.0009 0.0001 0.5
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0358 0.5222 1
Loa Loa (eye worm) cytochrome P450 0.001 0.0027 0.0051
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.001 0.0027 0.5
Echinococcus granulosus bloom syndrome protein 0.0021 0.0181 0.0346
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
Leishmania major cytochrome p450-like protein 0.0019 0.0153 1
Echinococcus granulosus cytochrome P450 2K1 0.001 0.0027 0.005
Onchocerca volvulus 0.0026 0.0263 0.0566
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0358 0.5222 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0054 0.0104
Loa Loa (eye worm) hypothetical protein 0.0013 0.0061 0.0117
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.0936 0.1791
Brugia malayi intermediate filament protein 0.0026 0.0263 0.0502
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0263 0.0502
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0153 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.001 0.0027 0.5
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0009 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0014 0.0083 0.0158
Loa Loa (eye worm) hypothetical protein 0.0029 0.0304 0.0582
Loa Loa (eye worm) hypothetical protein 0.0009 0.0001 0.0001
Echinococcus granulosus intermediate filament protein 0.0026 0.0263 0.0502
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0018 0.0144 1
Echinococcus granulosus Ankyrin 0.0014 0.0083 0.0157
Brugia malayi Protein kinase domain containing protein 0.0014 0.0081 0.0154
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0011 0.0038 0.0894
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
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.001 0.0027 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0001 0.0000000019064
Loa Loa (eye worm) hypothetical protein 0.0014 0.0081 0.0155
Schistosoma mansoni cytochrome P450 0.001 0.0027 0.0026
Schistosoma mansoni hypothetical protein 0.001 0.0027 0.0026
Brugia malayi Cytochrome P450 family protein 0.0019 0.0153 0.0292
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0153 1
Onchocerca volvulus 0.0026 0.0263 0.0566
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0304 0.0581
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 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
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
Echinococcus multilocularis lamin dm0 0.0026 0.0263 0.0502
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.001 0.0027 0.5
Mycobacterium leprae putative cytochrome p450 0.001 0.0027 0.5
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0061 0.0116
Brugia malayi DOMON domain containing protein 0.0069 0.0898 0.1718
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 0.0079 0.2589
Brugia malayi Pre-SET motif family protein 0.0201 0.2875 0.5505
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
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
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0014 0.0083 0.0082
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0082 0.0156
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
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.001 0.0027 0.5
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0011 0.0038 0.0894
Brugia malayi cytochrome P450 0.001 0.0027 0.005
Brugia malayi follicle stimulating hormone receptor 0.0224 0.3214 0.6154
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.001 0.0027 0.5
Brugia malayi Uncoordinated protein 44 0.0014 0.0081 0.0154
Plasmodium vivax SET domain protein, putative 0.0029 0.0304 1
Echinococcus multilocularis netrin receptor unc 5 0.0014 0.0081 0.0154
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0263 0.0503
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
Toxoplasma gondii cytochrome p450 superfamily protein 0.001 0.0027 0.0859
Echinococcus multilocularis Ankyrin 0.0014 0.0083 0.0157
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.001 0.0027 0.5
Echinococcus granulosus death domain containing protein 0.0014 0.0081 0.0154
Echinococcus granulosus lamin 0.0026 0.0263 0.0502
Loa Loa (eye worm) cytochrome P450 family protein 0.001 0.0027 0.0051
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.2875 0.5506

Activities

Activity type Activity value Assay description Source Reference
k obs (ADMET) = 12590 hr-1 Pseudo first order rate constant of the beta-lactam ring cleavage determined from UV spectra (pH 10, 35 degree C) ChEMBL. 3820224
k obs (ADMET) = 13890 hr-1 Pseudo first order rate constant of the beta-lactam ring cleavage determined from 1H NMR spectra ChEMBL. 3820224

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

1 literature reference was collected for this gene.

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