Detailed information for compound 1260327

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.459 | Formula: C23H22N6O4
  • H donors: 2 H acceptors: 4 LogP: 2.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C)NC(=N)NC1c1cn(nc1c1ccc(cc1)[N+](=O)[O-])c1ccccc1
  • InChi: 1S/C23H22N6O4/c1-3-33-22(30)19-14(2)25-23(24)26-21(19)18-13-28(16-7-5-4-6-8-16)27-20(18)15-9-11-17(12-10-15)29(31)32/h4-13,21H,3H2,1-2H3,(H3,24,25,26)
  • InChiKey: NWLOQTPVCCYYJJ-UHFFFAOYSA-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 multilocularis geminin 0.0178 0.1263 0.1219
Schistosoma mansoni hypothetical protein 0.108 0.8675 1
Brugia malayi follicle stimulating hormone receptor 0.0244 0.18 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.023 0.12
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0025 0 0.5
Brugia malayi jmjC domain containing protein 0.0037 0.0103 0.0488
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0069 0.0296
Plasmodium falciparum phd finger protein, putative 0.0031 0.005 0.0444
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.0127 0.0089
Schistosoma mansoni kinesin eg-5 0.0161 0.1123 0.1244
Brugia malayi Kinesin motor domain containing protein 0.0161 0.1123 0.6205
Loa Loa (eye worm) RNA binding protein 0.0067 0.0346 0.1848
Schistosoma mansoni jumonji domain containing protein 0.008 0.0454 0.0468
Schistosoma mansoni hypothetical protein 0.0178 0.1263 0.1406
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0127 0.3687
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0193 0.0144
Trypanosoma cruzi DNA polymerase eta, putative 0.0066 0.0344 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0087 0.0517 0.2807
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.004 0.0127 0.0077
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0244 0.18 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0087 0.0517 0.0541
Loa Loa (eye worm) hypothetical protein 0.0104 0.0654 0.3575
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0346 0.0297
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.083 0.4563
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0346 0.1848
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Schistosoma mansoni hypothetical protein 0.0033 0.0069 0.0022
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.005 0.0444
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.01 0.0623 0.0576
Plasmodium vivax kinesin-5 0.0161 0.1123 1
Onchocerca volvulus 0.0159 0.1104 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0346 0.0343
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.0654 0.3575
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.004 0.0127 0.3687
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.0103 0.0053
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0069 0.0019
Brugia malayi Bromodomain containing protein 0.0031 0.005 0.0191
Schistosoma mansoni hypothetical protein 0.0033 0.0069 0.0022
Schistosoma mansoni hypothetical protein 0.0178 0.1263 0.1406
Mycobacterium leprae conserved hypothetical protein 0.0025 0 0.5
Brugia malayi PHD-finger family protein 0.0031 0.005 0.0191
Loa Loa (eye worm) hypothetical protein 0.0033 0.0069 0.0296
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0193 0.0144
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0193 0.0166
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.0318 0.1695
Echinococcus granulosus dna polymerase eta 0.0066 0.0344 0.0296
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0193 0.0995
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0193 0.0995
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.0654 0.3575
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0346 0.0343
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0346 0.0343
Loa Loa (eye worm) hypothetical protein 0.0159 0.1104 0.61
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0 0.5
Echinococcus multilocularis dna polymerase eta 0.0066 0.0344 0.0296
Echinococcus multilocularis kinesin family 1 0.1242 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0383 0.2058
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0193 0.0144
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.083 0.4563
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0025 0.0719
Brugia malayi MH2 domain containing protein 0.0126 0.083 0.4563
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0346 0.0343
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0103 0.0053
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0103 0.0061
Echinococcus multilocularis L aminoadipate semialdehyde 0.0087 0.0517 0.0469
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0127 0.3687
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0346 0.1848
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0127 1
Giardia lamblia DINP protein human, muc B family 0.004 0.0127 0.0717
Entamoeba histolytica deoxycytidyl transferase, putative 0.004 0.0127 0.1129
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0193 0.0144
Echinococcus multilocularis GPCR, family 2 0.0033 0.0069 0.0019
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0069 0.0019
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0127 0.3384
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0069 0.0296
Echinococcus granulosus L aminoadipate semialdehyde 0.0087 0.0517 0.0469
Leishmania major DNA polymerase eta, putative 0.0066 0.0344 1
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0016 0.014
Echinococcus granulosus jumonji domain containing protein 0.0043 0.0149 0.0099
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0346 0.1848
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0103 0.0061
Loa Loa (eye worm) kinesin-like protein KLP2 0.0161 0.1123 0.6205
Loa Loa (eye worm) hypothetical protein 0.0031 0.005 0.0191
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.0127 0.0622
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.01 0.0623 0.0576
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Loa Loa (eye worm) hypothetical protein 0.0071 0.0383 0.2058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0193 0.0166
Plasmodium vivax hypothetical protein, conserved 0.0031 0.005 0.0444
Schistosoma mansoni hypothetical protein 0.0033 0.0069 0.0022
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.005 0.0191
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.004 0.0127 1
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.0149 0.0099
Brugia malayi TAR-binding protein 0.0067 0.0346 0.1848
Trypanosoma brucei unspecified product 0.0028 0.0025 0.0719
Echinococcus granulosus dna polymerase kappa 0.004 0.0127 0.0077
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Trichomonas vaginalis DNA polymerase eta, putative 0.004 0.0127 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0016 0.014
Brugia malayi hypothetical protein 0.0159 0.1104 0.61
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0127 0.3384
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0127 0.3384
Echinococcus granulosus geminin 0.0178 0.1263 0.1219
Echinococcus granulosus tar DNA binding protein 0.0067 0.0346 0.0297
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0025 0.0719
Leishmania major hypothetical protein, conserved 0.0027 0.0016 0.0458
Onchocerca volvulus 0.0087 0.0517 0.4427
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0127 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.005 0.0444
Leishmania major DNA polymerase kappa, putative 0.004 0.0127 0.3687
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0193 0.0166
Trypanosoma brucei DNA polymerase eta, putative 0.0066 0.0344 1
Brugia malayi RNA binding protein 0.0067 0.0346 0.1848
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.0117 0.3087
Trypanosoma brucei unspecified product 0.004 0.0127 0.3687
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0069 0.0019
Toxoplasma gondii kinesin motor domain-containing protein 0.0161 0.1123 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0346 0.0343
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.004 0.0127 0.0077
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0103 0.0488
Schistosoma mansoni hypothetical protein 0.0033 0.0069 0.0022
Entamoeba histolytica kinesin, putative 0.0161 0.1123 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0069 0.0296
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0025 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0016 0.014
Echinococcus granulosus GPCR family 2 0.0033 0.0069 0.0019
Schistosoma mansoni terminal deoxycytidyl transferase 0.004 0.0127 0.0089
Schistosoma mansoni hypothetical protein 0.0071 0.0383 0.0386
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0025 0.0719
Schistosoma mansoni DNA polymerase eta 0.0066 0.0344 0.0341
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0016 0.0458
Brugia malayi jmjC domain containing protein 0.01 0.0623 0.3405
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0127 0.3687
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0039 0.0117 0.1042
Trypanosoma brucei unspecified product 0.0028 0.0025 0.0719
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0127 0.3687
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0016 0.014
Brugia malayi ImpB/MucB/SamB family protein 0.0066 0.0344 0.1839
Leishmania major DNA polymerase eta, putative 0.0039 0.0117 0.3404
Loa Loa (eye worm) hypothetical protein 0.0087 0.0517 0.2807
Plasmodium falciparum kinesin-5 0.0161 0.1123 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0127 0.3384
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.0654 0.3575
Mycobacterium tuberculosis Conserved hypothetical protein 0.004 0.0127 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0069 0.0019
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.004 0.0127 0.0622
Echinococcus multilocularis dna polymerase kappa 0.004 0.0127 0.0077
Giardia lamblia Kinesin-5 0.0161 0.1123 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.004 0.0127 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0344 0.1839

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 58 % Antitubercular activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/ml by microplate alamar blue assay ChEMBL. 20813528
MIC (functional) Antitubercular activity against Mycobacterium tuberculosis H37Rv by twofold dilution method ChEMBL. 20813528

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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