Detailed information for compound 1064775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.398 | Formula: C20H19N5O
  • H donors: 1 H acceptors: 3 LogP: 3.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc2c(n1C)c(ncn2)NCc1ccccc1
  • InChi: 1S/C20H19N5O/c1-25-17-18(21-12-14-6-4-3-5-7-14)22-13-23-19(17)24-20(25)15-8-10-16(26-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,21,22,23)
  • InChiKey: NMXFNXVKJQMHDG-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
Brugia malayi Pre-SET motif family protein 0.0203 0.5137 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0582 0.0483
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0063 0.0971 0.0876
Brugia malayi hypothetical protein 0.0037 0.0183 0.0115
Loa Loa (eye worm) hypothetical protein 0.0051 0.0604 0.0955
Schistosoma mansoni hypothetical protein 0.0367 1 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0104 0.0104
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0604 0.0955
Trypanosoma brucei ISWI complex protein 0.0031 0 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0063 0.0971 0.0876
Schistosoma mansoni lipoxygenase 0.0056 0.0766 0.0766
Schistosoma mansoni hypothetical protein 0.0037 0.0183 0.0183
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0971 0.0971
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0183 0.008
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.0766 0.0669
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0604 0.0955
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0582 0.0483
Brugia malayi Bromodomain containing protein 0.0076 0.1366 0.2475
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0045 0.043 0.043
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0119 0.2637 0.256
Trypanosoma cruzi ISWI complex protein 0.0031 0 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0045 0.043 0.033
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0582 0.0911
Loa Loa (eye worm) hypothetical protein 0.0141 0.3292 0.6317
Loa Loa (eye worm) hypothetical protein 0.0077 0.137 0.2484
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0971 0.0971
Loa Loa (eye worm) PHD-finger family protein 0.0041 0.0317 0.0382
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0582 0.0582
Schistosoma mansoni hypothetical protein 0.0035 0.0125 0.0125
Schistosoma mansoni hypothetical protein 0.0367 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.5137 1
Entamoeba histolytica hypothetical protein 0.0037 0.0183 0.5
Echinococcus multilocularis geminin 0.0367 1 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0104 0.0104
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0582 0.0483
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0183 0.008
Loa Loa (eye worm) hypothetical protein 0.0081 0.1511 0.2764
Brugia malayi PHD-finger family protein 0.005 0.0571 0.0889
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0604 0.0955
Trichomonas vaginalis set domain proteins, putative 0.0231 0.5973 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0045 0.043 0.033
Echinococcus granulosus zinc finger protein 0.0039 0.0254 0.0151
Trypanosoma cruzi ISWI complex protein 0.0031 0 0.5
Echinococcus multilocularis zinc finger protein 0.0039 0.0254 0.0151
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0183 0.0183
Entamoeba histolytica hypothetical protein 0.0037 0.0183 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.0766 0.0669
Loa Loa (eye worm) hypothetical protein 0.0085 0.1624 0.2991
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0183 0.5
Schistosoma mansoni zinc finger protein 0.0039 0.0254 0.0254
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0119 0.2637 0.256
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0582 0.0582
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0582 0.0483
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1225 0.1133
Schistosoma mansoni hypothetical protein 0.0041 0.0317 0.0317
Entamoeba histolytica hypothetical protein 0.0037 0.0183 0.5
Schistosoma mansoni bromodomain containing protein 0.0126 0.285 0.285
Brugia malayi Bromodomain containing protein 0.015 0.3546 0.6824
Onchocerca volvulus 0.0231 0.5973 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1225 0.1133
Loa Loa (eye worm) bromodomain containing protein 0.0035 0.0141 0.003
Loa Loa (eye worm) hypothetical protein 0.0063 0.0971 0.1688
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0582 0.0911
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0582 0.0582

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 101 % Inhibition of human GSK3-beta assessed as residual activity at 1 uM relative to control ChEMBL. 20472330
Activity (binding) = 102 % Inhibition of CDK5/p25 assessed as residual activity at 1 uM relative to control ChEMBL. 20472330

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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