Detailed information for compound 1484246

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.377 | Formula: C21H16N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)c1ccc(cc1)OCC(=O)NN=Cc1ccncc1
  • InChi: 1S/C21H16N4O2/c22-13-16-1-3-18(4-2-16)19-5-7-20(8-6-19)27-15-21(26)25-24-14-17-9-11-23-12-10-17/h1-12,14H,15H2,(H,25,26)
  • InChiKey: RKRCZQHKWRDOJI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

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
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0212 0.1918 0.3613
Plasmodium falciparum peptidase, putative 0.0056 0.027 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0056 0.027 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0212 0.1918 0.5
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0056 0.027 0.0508
Trypanosoma cruzi oligopeptidase b 0.0212 0.1918 0.3613
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0534 0.5308 1
Trypanosoma brucei prolyl endopeptidase 0.0534 0.5308 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0056 0.027 0.0508
Loa Loa (eye worm) hypothetical protein 0.0534 0.5308 1
Brugia malayi prolyl oligopeptidase family protein 0.0534 0.5308 1
Echinococcus multilocularis prolyl endopeptidase 0.0534 0.5308 0.5178
Toxoplasma gondii prolyl endopeptidase 0.0534 0.5308 1
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0056 0.027 0.0508
Toxoplasma gondii hypothetical protein 0.0056 0.027 0.0508
Entamoeba histolytica prolyl oligopeptidase family protein 0.0056 0.027 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0056 0.027 0.0508
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0056 0.027 0.0508
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0212 0.1918 0.3613
Entamoeba histolytica prolyl oligopeptidase family protein 0.0056 0.027 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0056 0.027 0.0508
Trypanosoma cruzi oligopeptidase b 0.0212 0.1918 0.3613
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0056 0.027 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0056 0.027 0.5
Trypanosoma cruzi prolyl endopeptidase 0.0534 0.5308 1
Brugia malayi prolyl oligopeptidase family protein 0.0056 0.027 0.0508
Echinococcus granulosus prolyl endopeptidase 0.0534 0.5308 1
Trypanosoma brucei oligopeptidase b 0.0212 0.1918 0.3613
Brugia malayi prolyl oligopeptidase family protein 0.0056 0.027 0.0508
Entamoeba histolytica prolyl oligopeptidase family protein 0.0056 0.027 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0212 0.1918 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.027 0.0508
Loa Loa (eye worm) prolyl oligopeptidase 0.0056 0.027 0.0508
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0534 0.5308 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0212 0.1918 0.3613
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0534 0.5308 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0056 0.027 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.027 0.0508
Loa Loa (eye worm) hypothetical protein 0.0056 0.027 0.0508
Brugia malayi prolyl oligopeptidase family protein 0.0056 0.027 0.0508
Leishmania major oligopeptidase b 0.0212 0.1918 0.3613
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0056 0.027 0.0508
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0056 0.027 0.0508
Loa Loa (eye worm) hypothetical protein 0.0056 0.027 0.0508
Brugia malayi prolyl oligopeptidase family protein 0.0056 0.027 0.0508
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.027 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0478 0.4718 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0212 0.1918 0.3613
Giardia lamblia Alanyl dipeptidyl peptidase 0.0056 0.027 0.5
Plasmodium vivax hypothetical protein, conserved 0.0056 0.027 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0212 0.1918 0.3613
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0056 0.027 0.0508
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0056 0.027 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0056 0.027 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0534 0.5308 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0019 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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