Detailed information for compound 1465224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.567 | Formula: C33H21N7
  • H donors: 0 H acceptors: 5 LogP: 5.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1c(c2ccccc2)n(nc1c1nnc(c2c1cn(n2)c1ccccc1)c1ccccc1)c1ccccc1
  • InChi: 1S/C33H21N7/c34-21-27-31(38-40(26-19-11-4-12-20-26)33(27)24-15-7-2-8-16-24)30-28-22-39(25-17-9-3-10-18-25)37-32(28)29(35-36-30)23-13-5-1-6-14-23/h1-20,22H
  • InChiKey: BZRCFDYVCQYRNJ-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 cruzi cystathionine beta-synthase, putative 0.0166 0.4624 1
Trichomonas vaginalis threonine synthase, putative 0.0166 0.4624 1
Mycobacterium tuberculosis Cysteine synthase B CysM (CSASE B) (O-phosphoserine sulfhydrylase B) (O-phosphoserine (thiol)-lyase B) 0.0166 0.4624 0.5
Trypanosoma brucei cystathionine beta-synthase, putative 0.0166 0.4624 1
Trypanosoma cruzi cysteine synthase, putative 0.0166 0.4624 1
Schistosoma mansoni cysteine synthase 0.0166 0.4624 0.9028
Mycobacterium ulcerans cystathionine beta-synthase 0.0166 0.4624 0.5
Trichomonas vaginalis cysteine synthase, putative 0.0166 0.4624 1
Mycobacterium tuberculosis Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450) 0.0166 0.4624 0.5
Brugia malayi cbs-prov protein 0.0166 0.4624 0.4624
Leishmania major cysteine synthase 0.0166 0.4624 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0048 0 0.5
Trypanosoma cruzi cystathionine beta-synthase, putative 0.0166 0.4624 1
Trichomonas vaginalis cysteine synthase, putative 0.0166 0.4624 1
Trichomonas vaginalis cysteine synthase, putative 0.0166 0.4624 1
Trypanosoma cruzi cystathionine beta-synthase 0.0166 0.4624 1
Brugia malayi Pyridoxal-phosphate dependent enzyme family protein 0.0166 0.4624 0.4624
Giardia lamblia Kinase, CMGC GSK 0.0048 0 0.5
Mycobacterium ulcerans cysteine synthase B 0.0166 0.4624 0.5
Trypanosoma cruzi serine sulfhydrylase 0.0166 0.4624 1
Trichomonas vaginalis cysteine synthase, putative 0.0166 0.4624 1
Entamoeba histolytica cysteine synthase A, putative 0.0166 0.4624 1
Echinococcus multilocularis integrin beta 2 0.0225 0.6925 1
Mycobacterium leprae Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450) 0.0166 0.4624 0.5
Loa Loa (eye worm) integrin beta-2 0.0303 1 1
Mycobacterium leprae PROBABLE CYSTEINE SYNTHASE A CYSK (O-ACETYLSERINE SULFHYDRYLASE A) (O-ACETYLSERINE (THIOL)-LYASE A) (CSASE A) 0.0166 0.4624 0.5
Entamoeba histolytica cysteine synthase A, putative 0.0166 0.4624 1
Trichomonas vaginalis cysteine synthase, putative 0.0166 0.4624 1
Toxoplasma gondii CBS family protein 0.0166 0.4624 1
Trypanosoma cruzi cysteine synthase, putative 0.0166 0.4624 1
Trypanosoma cruzi serine sulfhydrylase 0.0166 0.4624 1
Trypanosoma cruzi serine sulfhydrylase 0.0166 0.4624 1
Schistosoma mansoni cysteine synthase 0.0166 0.4624 0.9028
Mycobacterium tuberculosis Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A) 0.0166 0.4624 0.5
Trypanosoma cruzi cystathionine beta-synthase 0.0166 0.4624 1
Trypanosoma cruzi cystathionine beta-synthase 0.0166 0.4624 1
Schistosoma mansoni integrin beta subunit 0.0179 0.5122 1
Mycobacterium ulcerans cysteine synthase a CysK1 0.0166 0.4624 0.5
Toxoplasma gondii pyridoxal-phosphate dependent superfamily protein 0.0166 0.4624 1
Giardia lamblia Kinase, CMGC GSK 0.0048 0 0.5
Trypanosoma cruzi cystathionine beta-synthase, putative 0.0166 0.4624 1
Echinococcus granulosus integrin beta 2 0.0225 0.6925 1
Trichomonas vaginalis threonine synthase, putative 0.0166 0.4624 1
Loa Loa (eye worm) cbs-prov protein 0.0166 0.4624 0.4624
Onchocerca volvulus 0.0048 0 0.5
Entamoeba histolytica cysteine synthase A, putative 0.0166 0.4624 1
Plasmodium falciparum glycogen synthase kinase 3 0.0048 0 0.5
Trypanosoma cruzi serine sulfhydrylase 0.0166 0.4624 1
Leishmania major cystathionine beta-synthase 0.0166 0.4624 1
Trichomonas vaginalis cysteine synthase, putative 0.0166 0.4624 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 8.84 uM Growth inhibition of human MDA-MB-231cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 9.53 uM Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 21.8 uM Growth inhibition of human T47D cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 21.8 uM Growth inhibition of human BT549 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 31.2 uM Growth inhibition of human MDA-N cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 31.8 uM Growth inhibition of human MDA-MB-435 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 32.8 uM Growth inhibition of human SKOV3 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 63 uM Growth inhibition of human OVCAR4 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 68 uM Growth inhibition of human OVCAR8 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 93.8 uM Growth inhibition of human OVCAR3 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
GI50 (functional) = 94.8 uM Growth inhibition of human IGROV1 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 OVCAR5 cells after 48 hrs by sulforhodamine B assay ChEMBL. 20950898
LD50 (ADMET) = 131.9 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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