Detailed information for compound 1008811

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.452 | Formula: C25H20N4O2
  • H donors: 2 H acceptors: 3 LogP: 4.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)/C=N/NC(=O)/C(=C/c1cnn(c1)c1ccccc1)/c1ccccc1
  • InChi: 1S/C25H20N4O2/c30-23-13-11-19(12-14-23)16-26-28-25(31)24(21-7-3-1-4-8-21)15-20-17-27-29(18-20)22-9-5-2-6-10-22/h1-18,30H,(H,28,31)/b24-15+,26-16+
  • InChiKey: ZETNVTKXBHIGKK-XZVFWACVSA-N  

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
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.0064 0.014
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0057 0.0729 0.1584
Loa Loa (eye worm) hypothetical protein 0.0048 0.0462 0.066
Schistosoma mansoni hypothetical protein 0.0139 0.3411 0.8937
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0462 0.0877
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0462 0.0877
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.1697 0.1044
Onchocerca volvulus 0.0048 0.0462 0.6683
Loa Loa (eye worm) hypothetical protein 0.0048 0.0462 0.066
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.1697 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.0747 0.0358
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.2199 0.3206
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0462 0.0181
Echinococcus granulosus expressed protein 0.0068 0.1106 0.0407
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0462 0.0877
Trichomonas vaginalis rotamase, putative 0.0068 0.1106 1
Onchocerca volvulus 0.005 0.0514 1
Loa Loa (eye worm) hypothetical protein 0.007 0.1151 0.1801
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0057 0.0729 0.1584
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0462 0.0181
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0139 0.3411 0.2893
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0068 0.1106 0.1727
Brugia malayi hypothetical protein 0.0222 0.6099 1
Entamoeba histolytica hypothetical protein 0.011 0.2461 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.6099 1
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0067 0.1054 0.0638
Echinococcus multilocularis thyroid hormone receptor alpha 0.015 0.3774 0.3284
Echinococcus multilocularis tumor protein p63 0.0342 1 1
Brugia malayi hypothetical protein 0.011 0.2461 0.3662
Loa Loa (eye worm) hypothetical protein 0.0086 0.1697 0.2706
Schistosoma mansoni thyroid hormone receptor 0.015 0.3774 1
Leishmania major mitochondrial DNA polymerase beta 0.0334 0.9739 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.1697 0.5
Entamoeba histolytica hypothetical protein 0.011 0.2461 1
Schistosoma mansoni thyroid hormone receptor 0.015 0.3774 1
Toxoplasma gondii peptidylprolyl isomerase 0.0067 0.1054 0.3928
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0462 0.0877
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0158 0.4023 0.3871
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.2199 0.3537
Schistosoma mansoni rotamase 0.0068 0.1106 0.2189
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.1697 1
Schistosoma mansoni hypothetical protein 0.007 0.1151 0.2321
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0158 0.4023 0.3871
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.1697 0.1044
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0057 0.0729 0.2161
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0067 0.1054 0.0687
Schistosoma mansoni hypothetical protein 0.011 0.2461 0.6154
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.1151 0.1381
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0514 0.0455
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.1697 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0067 0.1054 0.0687
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.1697 1
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0462 0.0181
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0139 0.3411 0.2893
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.2199 0.3206
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0334 0.9739 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0067 0.1054 0.0687
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.011 0.2461 0.1867
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.1697 0.3598
Entamoeba histolytica hypothetical protein 0.011 0.2461 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0462 0.0877
Echinococcus multilocularis expressed protein 0.0068 0.1106 0.0407
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.1697 1
Mycobacterium ulcerans hypothetical protein 0.0176 0.4604 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0158 0.4023 0.3838
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0462 0.0877
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.011 0.2461 0.1867
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.1106 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0462 0.1004
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.1697 1
Echinococcus multilocularis survival motor neuron protein 1 0.0222 0.6099 0.5792
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0334 0.9739 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.1697 1
Schistosoma mansoni transcription factor LCR-F1 0.011 0.2461 0.6154
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0334 0.9739 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.1697 0.3598
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0462 0.1004
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0462 0.0877
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.1697 0.392
Mycobacterium tuberculosis Conserved hypothetical protein 0.0176 0.4604 1
Entamoeba histolytica hypothetical protein 0.011 0.2461 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0067 0.1054 0.2961
Loa Loa (eye worm) hypothetical protein 0.0102 0.2199 0.3537
Echinococcus granulosus survival motor neuron protein 1 0.0222 0.6099 0.5792
Loa Loa (eye worm) hypothetical protein 0.0048 0.0462 0.066
Loa Loa (eye worm) hypothetical protein 0.005 0.0514 0.0745
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0068 0.1106 0.1303
Brugia malayi Probable ClpP-like protease 0.0086 0.1697 0.2332
Mycobacterium ulcerans hypothetical protein 0.0048 0.0462 0.0877
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.1697 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.12 Trypanocidal activity against Trypanosoma cruzi Y in Swiss albino mouse blood after 24 hrs ChEMBL. 19036592
IC50 (functional) = 0.76 mM Trypanocidal activity against Trypanosoma cruzi Y in Swiss albino mouse blood after 24 hrs ChEMBL. 19036592

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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