Detailed information for compound 1726443

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.485 | Formula: C24H23N7O2
  • H donors: 0 H acceptors: 2 LogP: 2.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cn1cnc2c1ncnc1c2nc(=O)n1Cc1ccc(cc1)N(C)C
  • InChi: 1S/C24H23N7O2/c1-29(2)18-8-4-17(5-9-18)13-31-23-21(28-24(31)32)20-22(25-14-26-23)30(15-27-20)12-16-6-10-19(33-3)11-7-16/h4-11,14-15H,12-13H2,1-3H3
  • InChiKey: QRQFEPAATVHOHX-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 Nuclear hormone receptor family member nhr-49 0.0023 0.0126 0.0417
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0023 0.0126 0.0359
Onchocerca volvulus Putative endochitinase 0.0073 0.1637 0.466
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0023 0.0106 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0023 0.0126 0.0255
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0023 0.0126 0.0359
Onchocerca volvulus 0.0023 0.0126 0.0359
Leishmania major chitinase 0.0073 0.1637 0.428
Loa Loa (eye worm) hypothetical protein 0.002 0.001 0.0027
Brugia malayi endochitinase 0.0082 0.1905 0.6313
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0126 0.0255
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0023 0.0126 0.0255
Echinococcus multilocularis aryl hydrocarbon receptor 0.0135 0.3529 0.3529
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0359
Onchocerca volvulus 0.002 0.001 0.0027
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0126 0.0126
Onchocerca volvulus 0.0135 0.3512 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0023 0.0126 0.0126
Onchocerca volvulus Putative endochitinase 0.0082 0.1905 0.5423
Brugia malayi PAS domain containing protein 0.0063 0.1319 0.4371
Onchocerca volvulus 0.0116 0.2943 0.8379
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0541 0.1095
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0126 0.0255
Trypanosoma brucei developmentally regulated phosphoprotein 0.0116 0.2953 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0023 0.0126 0.0126
Onchocerca volvulus 0.0047 0.084 0.2392
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0116 0.2953 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0359
Loa Loa (eye worm) hypothetical protein 0.0062 0.1309 0.3727
Loa Loa (eye worm) PAN domain-containing protein 0.002 0.001 0.0027
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0023 0.0126 0.0255
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0023 0.0126 0.0417
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0023 0.0126 0.0126
Toxoplasma gondii hypothetical protein 0.0116 0.2943 0.3385
Onchocerca volvulus 0.002 0.001 0.0027
Loa Loa (eye worm) hypothetical protein 0.002 0.001 0.0027
Schistosoma mansoni pyruvate dehydrogenase 0.011 0.2756 0.5582
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0023 0.0126 0.0417
Loa Loa (eye worm) hypothetical protein 0.0116 0.2953 0.8409
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.1056 0.1056
Echinococcus multilocularis transfer RNA-Lys 0.0046 0.0824 0.0824
Onchocerca volvulus 0.002 0.001 0.0027
Loa Loa (eye worm) hypothetical protein 0.0119 0.3033 0.8637
Onchocerca volvulus 0.002 0.001 0.0027
Onchocerca volvulus Putative endochitinase 0.0082 0.1905 0.5423
Loa Loa (eye worm) hypothetical protein 0.002 0.001 0.0027
Echinococcus multilocularis FTZ F1 alpha 0.0023 0.0126 0.0126
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0126 0.0417
Onchocerca volvulus Putative endochitinase 0.0073 0.1637 0.466
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0041 0.0651 0.074
Loa Loa (eye worm) hypothetical protein 0.002 0.001 0.0027
Entamoeba histolytica chitinase, putative 0.0073 0.1637 1
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0125 0.3215 0.3215
Loa Loa (eye worm) hypothetical protein 0.002 0.001 0.0027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0023 0.0126 0.0359
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0023 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0135 0.3512 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0023 0.0126 0.0126
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0116 0.2953 0.2953
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0116 0.2943 0.2943
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0541 0.0541
Schistosoma mansoni hypothetical protein 0.0037 0.0541 0.1095
Onchocerca volvulus Putative endochitinase 0.0082 0.1905 0.5423
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0359
Onchocerca volvulus 0.002 0.001 0.0027
Loa Loa (eye worm) microfilarial chitinase 0.0071 0.1577 0.4491
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0023 0.0126 0.0359
Loa Loa (eye worm) hypothetical protein 0.0116 0.2943 0.8379
Onchocerca volvulus 0.002 0.001 0.0027
Brugia malayi bHLH-PAS transcription factor 0.0046 0.0824 0.273
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0359
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0126 0.0126
Echinococcus granulosus FTZ F1 alpha 0.0023 0.0126 0.0126
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0116 0.2953 0.2953
Onchocerca volvulus Protein ultraspiracle homolog 0.0023 0.0126 0.0359
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0023 0.0126 0.0417
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0126 0.0126
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0023 0.0126 0.0417
Echinococcus granulosus nuclear factor of activated T cells 5 0.0076 0.1721 0.1721
Loa Loa (eye worm) chitinase I 0.0073 0.1637 0.466
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0047 0.0848 0.0967
Brugia malayi photoreceptor-specific nuclear receptor 0.0023 0.0126 0.0417
Mycobacterium ulcerans chitinase/cellulase 0.0062 0.1309 1
Plasmodium falciparum conserved protein, unknown function 0.0116 0.2943 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0023 0.0126 0.0417
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0023 0.0126 0.0359
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0023 0.0126 0.0359
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Loa Loa (eye worm) hypothetical protein 0.0051 0.0963 0.2742
Brugia malayi Endochitinase 0.0082 0.1905 0.6313
Echinococcus multilocularis ecdysone induced protein 78C 0.0023 0.0126 0.0126
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0116 0.2943 0.9754
Schistosoma mansoni retinoic acid receptor RXR 0.0125 0.3215 0.6509
Brugia malayi Steroid receptor seven-up type 2 0.0023 0.0126 0.0417
Plasmodium vivax hypothetical protein, conserved 0.0116 0.2943 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0359
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0359
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.1056 0.1056
Toxoplasma gondii PAN domain-containing protein 0.0305 0.8676 1
Loa Loa (eye worm) PAN domain-containing protein 0.002 0.001 0.0027
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0126 0.0417
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0023 0.0126 0.0126
Mycobacterium tuberculosis Possible chitinase 0.0062 0.1309 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0182 0.4939 1
Schistosoma mansoni coup transcription factor 0.0023 0.0126 0.0255
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0126 0.0417
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0023 0.0126 0.0359
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0023 0.0126 0.0359
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0126 0.0417
Onchocerca volvulus 0.002 0.001 0.0027
Loa Loa (eye worm) PAN domain-containing protein 0.002 0.001 0.0027
Schistosoma mansoni pyruvate dehydrogenase 0.0116 0.2953 0.598
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0023 0.0126 0.0417
Onchocerca volvulus Bile acid receptor homolog 0.0023 0.0126 0.0359
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0963 0.195
Toxoplasma gondii PAN domain-containing protein 0.0305 0.8676 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0023 0.0126 0.0126
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Loa Loa (eye worm) steroid hormone receptor 0.0023 0.0126 0.0359
Schistosoma mansoni hypothetical protein 0.0116 0.2943 0.5959
Echinococcus multilocularis thyroid hormone receptor alpha 0.0023 0.0126 0.0126
Brugia malayi steroid hormone receptor 0.0023 0.0126 0.0417
Onchocerca volvulus 0.002 0.001 0.0027
Mycobacterium ulcerans chitinase/cellulase 0.0062 0.1309 1
Loa Loa (eye worm) PAN domain-containing protein 0.002 0.001 0.0027
Leishmania major developmentally regulated phosphoprotein-like protein 0.0116 0.2953 1
Onchocerca volvulus 0.0116 0.2943 0.8379
Onchocerca volvulus 0.002 0.001 0.0027
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0076 0.1721 0.1721
Loa Loa (eye worm) hypothetical protein 0.0119 0.3017 0.859
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0023 0.0126 0.0255
Loa Loa (eye worm) hypothetical protein 0.002 0.001 0.0027
Echinococcus granulosus ecdysone induced protein 78C 0.0023 0.0126 0.0126
Loa Loa (eye worm) cuticular endochitinase 0.0073 0.1637 0.466
Echinococcus granulosus single minded 2 0.0046 0.0824 0.0824
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0541 0.0541
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0023 0.0126 0.0255
Brugia malayi ecdysteroid receptor 0.0023 0.0126 0.0417
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0113 0.2838 0.2838
Brugia malayi kinase, mitochondrial precursor 0.0116 0.2953 0.9789
Brugia malayi hypothetical protein 0.0037 0.0541 0.1792
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0119 0.3017 1
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0126 0.0417
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0116 0.2943 0.2943
Loa Loa (eye worm) hypothetical protein 0.002 0.001 0.0027
Schistosoma mansoni lipoxygenase 0.0054 0.1056 0.2138
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0126 0.0417
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0359
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0023 0.0126 0.0126
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0126 0.0255
Brugia malayi nuclear receptor NHR-88 0.0023 0.0126 0.0417
Brugia malayi nuclear hormone receptor 0.0023 0.0126 0.0417
Loa Loa (eye worm) PAN domain-containing protein 0.002 0.001 0.0027
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0126 0.0255
Onchocerca volvulus 0.0051 0.0963 0.2742
Schistosoma mansoni pyruvate dehydrogenase 0.011 0.2756 0.5582
Onchocerca volvulus 0.002 0.001 0.0027
Onchocerca volvulus 0.002 0.001 0.0027
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0116 0.2953 0.2953
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0126 0.0126
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0359
Brugia malayi PAN domain containing protein 0.002 0.001 0.0032
Echinococcus granulosus aryl hydrocarbon receptor 0.0135 0.3529 0.3529
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0023 0.0126 0.0255
Brugia malayi endochitinase 0.0073 0.1637 0.5425
Schistosoma mansoni steroid hormone receptor ad4bp 0.0023 0.0126 0.0255
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0126 0.0417
Schistosoma mansoni single-minded 0.0063 0.1319 0.267
Loa Loa (eye worm) hypothetical protein 0.0116 0.2943 0.8379

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.43 uM Cytotoxicity against human OVCAR3 cells after 72 hrs by WST1 assay ChEMBL. 23290252
IC50 (functional) = 202.18 uM Cytotoxicity against human PC3 cells after 72 hrs by WST1 assay ChEMBL. 23290252

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23290252

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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