Detailed information for compound 1281690

Basic information

Technical information
  • TDR Targets ID: 1281690
  • Name: 1,2-bis(3-amino-4-methylphenyl)ethane-1,2-dio ne
  • MW: 268.31 | Formula: C16H16N2O2
  • H donors: 2 H acceptors: 2 LogP: 2.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)c1ccc(c(c1)N)C)c1ccc(c(c1)N)C
  • InChi: 1S/C16H16N2O2/c1-9-3-5-11(7-13(9)17)15(19)16(20)12-6-4-10(2)14(18)8-12/h3-8H,17-18H2,1-2H3
  • InChiKey: DAEYXUPGJKYJQT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,2-bis(3-amino-4-methyl-phenyl)ethane-1,2-dione
  • ZINC02237547
  • CBDivE_015823
  • STOCK2S-33784
  • 1,2-Bis-(3-amino-4-methyl-phenyl)-ethane-1,2-dione
  • MLS000780380
  • SMR000424690

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens coagulation factor XII (Hageman factor) Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0955 0.2468 0.5
Loa Loa (eye worm) hypothetical protein 0.0955 0.2468 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.3743 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.0103 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0103 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.0103 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.044 0.044
Schistosoma mansoni inositol transporter 0.3743 1 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0955 0.2468 0.2459
Echinococcus multilocularis solute carrier family 5 0.3743 1 1
Loa Loa (eye worm) hypothetical protein 0.0955 0.2468 1
Echinococcus multilocularis high affinity choline transporter 1 0.0955 0.2468 0.2459
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0955 0.2468 0.2459
Echinococcus multilocularis sodium:glucose cotransporter 2 0.3743 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0103 0.5
Schistosoma mansoni inositol transporter 0.3743 1 1
Echinococcus multilocularis geminin 0.0205 0.044 0.0429
Brugia malayi Sodium:solute symporter family protein 0.0955 0.2468 1
Schistosoma mansoni hypothetical protein 0.0205 0.044 0.044
Onchocerca volvulus 0.0955 0.2468 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0103 0.0091
Echinococcus granulosus high affinity choline transporter 1 0.0955 0.2468 0.2459
Schistosoma mansoni high-affinity choline transporter 0.0955 0.2468 0.2468
Brugia malayi GH02984p 0.0955 0.2468 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.0103 0.0103
Echinococcus granulosus geminin 0.0205 0.044 0.0429
Echinococcus granulosus sodium:myo inositol cotransporter 0.3743 1 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.3743 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0103 0.5
Echinococcus granulosus solute carrier family 5 0.3743 1 1
Schistosoma mansoni sodium/solute symporter 0.0955 0.2468 0.2468
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0103 0.0091

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 15.68072667 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (binding) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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