Detailed information for compound 433216

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 611.439 | Formula: C32H23BrN2O6
  • H donors: 1 H acceptors: 3 LogP: 5.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)C#Cc1cn(C/C=C/2\OC(=O)C(=C2OCc2ccccc2)OCc2ccccc2)c(=O)[nH]c1=O
  • InChi: 1S/C32H23BrN2O6/c33-26-15-12-22(13-16-26)11-14-25-19-35(32(38)34-30(25)36)18-17-27-28(39-20-23-7-3-1-4-8-23)29(31(37)41-27)40-21-24-9-5-2-6-10-24/h1-10,12-13,15-17,19H,18,20-21H2,(H,34,36,38)/b27-17-
  • InChiKey: VZRGZNMDDVPICA-PKAZHMFMSA-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
Echinococcus granulosus serine protein kinase ATM 0.0261 0.0319 0.0319
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0308 0.0493 0.0493
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0261 0.0319 0.5865
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0308 0.0493 1
Entamoeba histolytica hypothetical protein 0.0261 0.0319 0.6476
Trichomonas vaginalis conserved hypothetical protein 0.0194 0.0073 0.1478
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2903 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Leishmania major hypothetical protein, conserved 0.1067 0.3274 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0308 0.0493 1
Toxoplasma gondii FATC domain-containing protein 0.0261 0.0319 0.5865
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0308 0.0493 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0308 0.0493 0.0493
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0261 0.0319 0.6476
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0261 0.0319 0.1044
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0308 0.0493 0.1612
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0308 0.0493 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0308 0.0493 0.0493
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0308 0.0493 0.1612
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0308 0.0493 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0308 0.0493 0.1612
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0308 0.0493 0.1612
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0308 0.0493 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0308 0.0493 0.0493
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0261 0.0319 0.6476
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.0073 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Echinococcus multilocularis serine protein kinase ATM 0.0261 0.0319 0.0319
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0308 0.0493 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.0102 0.2063
Trypanosoma cruzi hypothetical protein, conserved 0.1008 0.3057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0202 0.0102 0.0333
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0308 0.0493 0.1612
Toxoplasma gondii target of rapamycin (TOR), putative 0.0308 0.0493 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0261 0.0319 0.6476
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0493 1
Giardia lamblia GTOR 0.0308 0.0493 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0194 0.0073 0.1478
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0308 0.0493 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) >= 10.9 uM Cytotoxicity against human HEL cells assessed as reduction of cell growth ChEMBL. 17672445
CC50 (ADMET) >= 10.9 uM Cytotoxicity against human HEL cells assessed as reduction of cell growth ChEMBL. 17672445
EC50 (functional) > 4 uM Antiviral activity against CMV AD169 in human HEL cells after 7 days ChEMBL. 17672445
EC50 (functional) = 5.2 uM Antiviral activity against CMV Davis in human HEL cells after 7 days ChEMBL. 17672445
EC50 (functional) = 7.3 uM Antiviral activity against thymidine kinase-positive VZV OKA in human HEL cells after 7 days ChEMBL. 17672445
EC50 (functional) = 9.3 uM Antiviral activity against thymidine kinase deficient VZV 07/1 in human HEL cells after 7 days ChEMBL. 17672445
IC50 (functional) = 7 uM Antiproliferative activity against SW620 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 7 uM Antiproliferative activity against SW620 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 7.6 uM Antiproliferative activity against human CEM cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 7.6 uM Antiproliferative activity against human CEM cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 8 uM Antiproliferative activity against HeLa cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 8 uM Antiproliferative activity against HeLa cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 10 uM Antiproliferative activity against mouse L1210 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 10 uM Antiproliferative activity against mouse L1210 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 11 uM Antiproliferative activity against H460 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 11 uM Antiproliferative activity against H460 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 13 uM Antiproliferative activity against MiaPaCa2 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 13 uM Antiproliferative activity against MiaPaCa2 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 15 uM Antiproliferative activity against human Molt4/C8 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 21 uM Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay ChEMBL. 17672445
IC50 (functional) = 21 uM Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay ChEMBL. 17672445
MCC (ADMET) >= 4 uM Cytotoxicity against human HEL cells assessed as alteration in cell morphology ChEMBL. 17672445
MCC (ADMET) >= 4 uM Cytotoxicity against human HEL cells assessed as alteration in cell morphology ChEMBL. 17672445
MIC (functional) > 1.6 uM Antiviral activity against Parainfluenza 3 virus in Vero cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 1.6 uM Antiviral activity against HSV1 KOS in HEL cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 1.6 uM Antiviral activity against HSV2 G in HEL cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 1.6 uM Antiviral activity against Vaccinia virus in HEL cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 1.6 uM Antiviral activity against Reovirus 1 in Vero cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 1.6 uM Antiviral activity against Sindbis virus in Vero cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 1.6 uM Antiviral activity against Coxsackie virus B4 in Vero cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 1.6 uM Antiviral activity against Punta Toro virus in Vero cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 8 uM Antiviral activity against VSV in HeLa cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445
MIC (functional) > 8 uM Antiviral activity against RSV in HeLa cells assessed as reduction of virus-induced cytopathogenicity ChEMBL. 17672445

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17672445
Homo sapiens ChEMBL23 17672445

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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