Detailed information for compound 1465223

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.579 | Formula: C34H23N5O2
  • H donors: 0 H acceptors: 5 LogP: 6.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1c(nn(c1c1ccccc1)c1ccccc1)C(=O)c1cn(nc1C(=O)c1ccccc1)c1ccc(cc1)C
  • InChi: 1S/C34H23N5O2/c1-23-17-19-26(20-18-23)38-22-29(31(36-38)33(40)25-13-7-3-8-14-25)34(41)30-28(21-35)32(24-11-5-2-6-12-24)39(37-30)27-15-9-4-10-16-27/h2-20,22H,1H3
  • InChiKey: WXKVTRJJXHMSCK-UHFFFAOYSA-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
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0865 0.0997
Brugia malayi Pyridoxal-phosphate dependent enzyme family protein 0.0073 0.8669 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0865 0.0177
Trypanosoma cruzi serine sulfhydrylase 0.0073 0.8669 1
Loa Loa (eye worm) hypothetical protein 0.0083 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0865 1
Trypanosoma cruzi cystathionine beta-synthase, putative 0.0073 0.8669 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0865 0.0152
Schistosoma mansoni cysteine synthase 0.0073 0.8669 1
Mycobacterium tuberculosis Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A) 0.0073 0.8669 1
Trypanosoma brucei threonine synthase, putative 0.0018 0.0724 0.0835
Leishmania major cysteine synthase 0.0073 0.8669 1
Trypanosoma cruzi cystathionine beta-synthase, putative 0.0073 0.8669 1
Entamoeba histolytica cysteine synthase A, putative 0.0073 0.8669 0.8565
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0865 0.0177
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Trypanosoma cruzi serine sulfhydrylase 0.0073 0.8669 1
Trypanosoma cruzi cystathionine beta-synthase, putative 0.0073 0.8669 1
Mycobacterium leprae PROBABLE CYSTEINE SYNTHASE A CYSK (O-ACETYLSERINE SULFHYDRYLASE A) (O-ACETYLSERINE (THIOL)-LYASE A) (CSASE A) 0.0073 0.8669 1
Mycobacterium tuberculosis Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450) 0.0073 0.8669 1
Trypanosoma brucei cystathionine beta-synthase, putative 0.0073 0.8669 1
Entamoeba histolytica cysteine synthase A, putative 0.0073 0.8669 0.8565
Toxoplasma gondii pyridoxal-phosphate dependent superfamily protein 0.0073 0.8669 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Schistosoma mansoni DNA polymerase eta 0.0019 0.0865 0.0177
Trypanosoma brucei unspecified product 0.0019 0.0865 0.0997
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0865 0.0177
Trichomonas vaginalis cysteine synthase, putative 0.0073 0.8669 1
Brugia malayi cbs-prov protein 0.0073 0.8669 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Trypanosoma cruzi serine sulfhydrylase 0.0073 0.8669 1
Onchocerca volvulus Serine racemase homolog 0.0018 0.0724 0.5
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0083 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0865 0.0177
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Mycobacterium ulcerans cysteine synthase a CysK1 0.0073 0.8669 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0865 0.0177
Trichomonas vaginalis threonine synthase, putative 0.0073 0.8669 1
Chlamydia trachomatis tryptophan synthase subunit beta 0.0018 0.0724 0.5
Trypanosoma cruzi cystathionine beta-synthase 0.0073 0.8669 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0865 0.0152
Schistosoma mansoni cysteine synthase 0.0073 0.8669 1
Leishmania major DNA polymerase eta, putative 0.0019 0.0865 0.0177
Mycobacterium tuberculosis Cysteine synthase B CysM (CSASE B) (O-phosphoserine sulfhydrylase B) (O-phosphoserine (thiol)-lyase B) 0.0073 0.8669 1
Echinococcus granulosus dna polymerase kappa 0.0019 0.0865 1
Trichomonas vaginalis threonine synthase, putative 0.0073 0.8669 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0865 0.0177
Mycobacterium leprae Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450) 0.0073 0.8669 1
Leishmania major DNA polymerase kappa, putative 0.0019 0.0865 0.0177
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0865 0.0177
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0865 1
Trypanosoma cruzi serine sulfhydrylase 0.0073 0.8669 1
Toxoplasma gondii CBS family protein 0.0073 0.8669 1
Echinococcus granulosus dna polymerase eta 0.0019 0.0865 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0865 0.0177
Trypanosoma cruzi cystathionine beta-synthase 0.0073 0.8669 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0865 0.0177
Trichomonas vaginalis cysteine synthase, putative 0.0073 0.8669 1
Entamoeba histolytica cysteine synthase A, putative 0.0073 0.8669 0.8565
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0865 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0865 0.0997
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Trypanosoma cruzi cystathionine beta-synthase 0.0073 0.8669 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0865 0.0997
Leishmania major cystathionine beta-synthase 0.0073 0.8669 1
Mycobacterium ulcerans cystathionine beta-synthase 0.0073 0.8669 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0865 0.0177
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Giardia lamblia DINP protein human, muc B family 0.0019 0.0865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0865 0.0177
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0865 0.0177
Trichomonas vaginalis cysteine synthase, putative 0.0073 0.8669 1
Trypanosoma cruzi cysteine synthase, putative 0.0073 0.8669 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0865 0.0152
Echinococcus multilocularis dna polymerase eta 0.0019 0.0865 1
Trypanosoma cruzi cysteine synthase, putative 0.0073 0.8669 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0865 0.0177
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0865 0.0177
Trichomonas vaginalis cysteine synthase, putative 0.0073 0.8669 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0865 0.0997
Trichomonas vaginalis cysteine synthase, putative 0.0073 0.8669 1
Onchocerca volvulus 0.0018 0.0724 0.5
Trichomonas vaginalis cysteine synthase, putative 0.0073 0.8669 1
Mycobacterium ulcerans cysteine synthase B 0.0073 0.8669 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0865 0.0177
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0865 0.0177
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0865 0.0997
Loa Loa (eye worm) cbs-prov protein 0.0073 0.8669 0.8565

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 5.49 uM Growth inhibition of human OVCAR4 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 36.8 uM Growth inhibition of human OVCAR5 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 63.8 uM Growth inhibition of human OVCAR3 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human T47D cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human MDA-MB-231cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human NCI/ADR-RES cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human MDA-MB-435 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human MDA-N cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human BT549 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human IGROV1 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human OVCAR8 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) > 100 uM Growth inhibition of human SKOV3 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
LD50 (ADMET) = 452.81 mg kg-1 Acute toxicity in mouse after 24 hrs ChEMBL. 20950898

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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