Detailed information for compound 1297320

Basic information

Technical information
  • TDR Targets ID: 1297320
  • Name: 4-chloro-N-[3-(6-methyl-[1,2,4]triazolo[5,4-a ]phthalazin-3-yl)phenyl]benzamide
  • MW: 413.859 | Formula: C23H16ClN5O
  • H donors: 1 H acceptors: 4 LogP: 4.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)Nc1cccc(c1)c1nnc2n1nc(C)c1c2cccc1
  • InChi: 1S/C23H16ClN5O/c1-14-19-7-2-3-8-20(19)22-27-26-21(29(22)28-14)16-5-4-6-18(13-16)25-23(30)15-9-11-17(24)12-10-15/h2-13H,1H3,(H,25,30)
  • InChiKey: OFMKMSYXVUWZLG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00101825-01
  • STOCK4S-02102
  • ZINC02388118

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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 MH2 domain containing protein 0.0121 0.5636 0.5576
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1843 0.2769
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1614 0.1499
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1614 0.1499
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.2766 1
Echinococcus multilocularis CREB binding protein 0.0033 0.0851 0.1113
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6295 0.6244
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.2419 0.3553
Echinococcus multilocularis CREB binding protein 0.0138 0.6561 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.6295 0.9457
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.2766 1
Giardia lamblia DINP protein human, muc B family 0.002 0.0135 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.2419 0.2315
Entamoeba histolytica hypothetical protein 0.0043 0.1415 0.4865
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.2419 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6295 0.6244
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.2419 0.2315
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1614 0.2424
Entamoeba histolytica hypothetical protein 0.0043 0.1415 0.4865
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1843 0.1732
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0135 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6295 0.6244
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.2766 1
Schistosoma mansoni hypothetical protein 0.0035 0.0962 0.0838
Loa Loa (eye worm) hypothetical protein 0.0035 0.0962 0.1445
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.2766 0.2667
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.5636 0.8466
Brugia malayi RNA binding protein 0.0133 0.6295 0.6244
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1415 0.1992
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.2419 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.4194 0.6301
Entamoeba histolytica hypothetical protein 0.0043 0.1415 0.4865
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.2766 0.4095
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.2419 0.2315
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.2766 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0135 0.0203
Echinococcus multilocularis CREB binding protein 0.0033 0.0851 0.1113
Echinococcus multilocularis CREB binding protein 0.0033 0.0851 0.1113
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.2419 1
Brugia malayi TAR-binding protein 0.0133 0.6295 0.6244
Echinococcus multilocularis tar DNA binding protein 0.0133 0.6295 0.9586
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1415 0.1298
Loa Loa (eye worm) TAR-binding protein 0.0133 0.6295 0.9457
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.5636 0.8466
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.2766 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.2766 0.2667
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.6295 0.6244
Echinococcus multilocularis transcription factor Dp 1 0.004 0.1204 0.1663
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1614 0.1499
Loa Loa (eye worm) hypothetical protein 0.0051 0.1843 0.2769
Echinococcus granulosus tar DNA binding protein 0.0133 0.6295 0.6244
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1614 0.1499
Echinococcus granulosus CREB binding protein 0.0124 0.5806 0.5749
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1614 0.2301
Loa Loa (eye worm) hypothetical protein 0.002 0.0135 0.0203
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1614 0.2301
Loa Loa (eye worm) RNA binding protein 0.0133 0.6295 0.9457
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.2766 0.2667
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1843 0.1732
Echinococcus granulosus CREB binding protein 0.0033 0.0851 0.0725
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1614 0.1499
Echinococcus granulosus transcription factor Dp 1 0.004 0.1204 0.1083
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.2419 0.8677
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.2419 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6295 0.6244
Schistosoma mansoni hypothetical protein 0.0043 0.1415 0.1298
Entamoeba histolytica hypothetical protein 0.0043 0.1415 0.4865
Loa Loa (eye worm) CBP-B 0.014 0.6657 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.2766 0.4156
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.2419 1
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0135 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1415 0.1298
Schistosoma mansoni tar DNA-binding protein 0.0133 0.6295 0.6244
Echinococcus granulosus CREB binding protein 0.0033 0.0851 0.0725
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1614 0.1499
Brugia malayi hypothetical protein 0.0043 0.1415 0.1298
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0962 0.0838

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0517 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

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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