Detailed information for compound 1138262

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.515 | Formula: C25H28N4O3
  • H donors: 0 H acceptors: 1 LogP: 2.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)N=C[C@H]1N(C2=O)C=C(C1)c1ccc(cc1)N1CCN(CC1)C
  • InChi: 1S/C25H28N4O3/c1-27-8-10-28(11-9-27)19-6-4-17(5-7-19)18-12-20-15-26-22-14-24(32-3)23(31-2)13-21(22)25(30)29(20)16-18/h4-7,13-16,20H,8-12H2,1-3H3/t20-/m0/s1
  • InChiKey: COXHJKMNQZBHMB-FQEVSTJZSA-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
Loa Loa (eye worm) hypothetical protein 0.0031 0.0635 0.0635
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.0635 0.0989
Loa Loa (eye worm) beta-lactamase 0.0038 0.0934 0.0934
Echinococcus multilocularis Smad4 0.0017 0.0019 0.003
Brugia malayi intermediate filament protein 0.003 0.0575 0.0575
Brugia malayi nuclear receptor NHR-88 0.0031 0.0635 0.0635
Mycobacterium ulcerans hypothetical protein 0.0038 0.0934 0.5
Schistosoma mansoni hypothetical protein 0.0078 0.2637 0.4111
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.0635 0.0989
Loa Loa (eye worm) MH2 domain-containing protein 0.025 1 1
Brugia malayi steroid hormone receptor 0.0031 0.0635 0.0635
Brugia malayi hypothetical protein 0.0078 0.2637 0.2637
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0934 0.5
Brugia malayi MH1 domain containing protein 0.0017 0.0019 0.0019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.0635 0.0635
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0934 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.0635 0.0635
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.0635 0.0989
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.0635 0.0989
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.0635 0.0635
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0635 0.0989
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0019 0.0019
Mycobacterium ulcerans lipase LipD 0.0038 0.0934 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.0635 0.0131
Echinococcus granulosus GPCR family 2 0.0032 0.0668 0.1042
Brugia malayi MH2 domain containing protein 0.0017 0.0019 0.0019
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 0.0635 0.0989
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.2268 0.2268
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0019 0.003
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0635 0.0635
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.0635 0.0989
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0635 0.0635
Mycobacterium leprae Probable lipase LipE 0.0038 0.0934 0.5
Echinococcus multilocularis GPCR, family 2 0.0032 0.0668 0.1042
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0934 0.5
Brugia malayi ecdysteroid receptor 0.0031 0.0635 0.0635
Schistosoma mansoni coup transcription factor 0.0031 0.0635 0.0989
Brugia malayi MH1 domain containing protein 0.0017 0.0019 0.0019
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.0635 0.0989
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0635 0.0635
Brugia malayi beta-lactamase family protein 0.0038 0.0934 0.0934
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.0031 0.0635 0.0635
Onchocerca volvulus 0.0038 0.0934 0.0789
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0934 0.0934
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.0635 0.0635
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.0635 0.0635
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.0635 0.0989
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.0635 0.0635
Onchocerca volvulus Huntingtin homolog 0.0137 0.513 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.0038 0.0934 0.0934
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0934 0.5
Echinococcus granulosus lamin dm0 0.003 0.0575 0.0897
Echinococcus multilocularis geminin 0.0167 0.6413 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.2637 0.4111
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0934 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0635 0.0635
Schistosoma mansoni hypothetical protein 0.0032 0.0668 0.1042
Brugia malayi beta-lactamase family protein 0.0038 0.0934 0.0934
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.0635 0.0989
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.0635 0.0989
Echinococcus granulosus Smad4 0.0017 0.0019 0.003
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0668 0.1042
Echinococcus multilocularis musashi 0.003 0.0575 0.0897
Schistosoma mansoni smad1 5 8 and 0.0017 0.0019 0.003
Brugia malayi nuclear hormone receptor 0.0031 0.0635 0.0635
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.9798 1
Brugia malayi Smad1 0.0017 0.0019 0.0019
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0668 0.1042
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0038 0.0934 0.0934
Schistosoma mansoni smad1 5 8 and 0.0017 0.0019 0.003
Schistosoma mansoni intermediate filament proteins 0.003 0.0575 0.0897
Schistosoma mansoni Smad4 0.0017 0.0019 0.003
Echinococcus granulosus smad 0.0017 0.0019 0.003
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.3647 0.3647
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.0635 0.0989
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.3647 0.3647
Echinococcus multilocularis smad 0.0017 0.0019 0.003
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.0635 0.0989
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0668 0.0668
Schistosoma mansoni hypothetical protein 0.0167 0.6413 1
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.0635 0.0131
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0934 0.5
Leishmania major hypothetical protein, conserved 0.0038 0.0934 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.2637 0.5
Schistosoma mansoni lamin 0.003 0.0575 0.0897
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.2637 0.4111
Schistosoma mansoni hypothetical protein 0.0032 0.0668 0.1042
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.0635 0.0989
Loa Loa (eye worm) hypothetical protein 0.003 0.0575 0.0575
Brugia malayi hypothetical protein 0.0137 0.513 0.513
Schistosoma mansoni hypothetical protein 0.007 0.2268 0.3536
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0635 0.0989
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0575 0.0575
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0934 0.1457
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0635 0.0989
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.0031 0.0635 0.0635
Schistosoma mansoni smad 0.0017 0.0019 0.003
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.0635 0.0635
Echinococcus granulosus intermediate filament protein 0.003 0.0575 0.0897
Toxoplasma gondii ABC1 family protein 0.0038 0.0934 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0019 0.003
Loa Loa (eye worm) hypothetical protein 0.0031 0.0635 0.0635
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0019 0.003
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.0635 0.0635
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.0635 0.0635
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0635 0.0989
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.0635 0.0989
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.0635 0.0635
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0668 0.1042
Loa Loa (eye worm) hypothetical protein 0.0031 0.0635 0.0635
Onchocerca volvulus 0.0031 0.0635 0.0131
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.0635 0.0989
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0934 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0019 0.003
Brugia malayi beta-lactamase 0.0038 0.0934 0.0934
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0635 0.0635
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0635 0.0989
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0934 0.1457
Schistosoma mansoni hypothetical protein 0.0032 0.0668 0.1042
Loa Loa (eye worm) hypothetical protein 0.0031 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.0038 0.0934 0.0934
Loa Loa (eye worm) hypothetical protein 0.0038 0.0934 0.0934
Schistosoma mansoni hypothetical protein 0.0167 0.6413 1
Onchocerca volvulus Huntingtin homolog 0.0137 0.513 1
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.0635 0.0635
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0668 0.1042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.0635 0.0635
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0635 0.0989
Loa Loa (eye worm) hypothetical protein 0.0038 0.0934 0.0934
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0668 0.0668
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.0635 0.0635
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0934 0.1457
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0934 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0019 0.003
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.0635 0.0989
Loa Loa (eye worm) hypothetical protein 0.0137 0.513 0.513
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.0635 0.0989
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0934 0.1457
Echinococcus multilocularis lamin dm0 0.003 0.0575 0.0897
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.003 0.0551 0.0551
Onchocerca volvulus 0.0038 0.0934 0.0789
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0934 0.0934
Echinococcus granulosus lamin 0.003 0.0575 0.0897
Loa Loa (eye worm) hypothetical protein 0.0038 0.0934 0.0934
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.0635 0.0989
Schistosoma mansoni lamin 0.003 0.0575 0.0897
Loa Loa (eye worm) hypothetical protein 0.007 0.2268 0.2268
Entamoeba histolytica hypothetical protein 0.0078 0.2637 0.5
Mycobacterium ulcerans beta-lactamase 0.0038 0.0934 0.5
Trichomonas vaginalis esterase, putative 0.0038 0.0934 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0668 0.0668
Loa Loa (eye worm) Smad1 0.0017 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0137 0.513 0.513
Loa Loa (eye worm) hypothetical protein 0.0032 0.0668 0.0668
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0635 0.0989
Loa Loa (eye worm) hypothetical protein 0.0031 0.0635 0.0635
Entamoeba histolytica hypothetical protein 0.0078 0.2637 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.0635 0.0635
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.0102 0.3647 0.3647
Echinococcus multilocularis lamin 0.003 0.0575 0.0897
Loa Loa (eye worm) transcription factor SMAD2 0.025 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0934 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.0635 0.0989
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0635 0.0635
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0934 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0575 0.0575
Onchocerca volvulus 0.0038 0.0934 0.0789
Echinococcus granulosus geminin 0.0167 0.6413 1
Entamoeba histolytica hypothetical protein 0.0078 0.2637 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.2637 0.4111
Loa Loa (eye worm) intermediate filament protein 0.003 0.0575 0.0575
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.0635 0.0989
Schistosoma mansoni hypothetical protein 0.0032 0.0668 0.1042
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0934 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.0635 0.0989
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0934 0.5
Echinococcus granulosus FTZ F1 alpha 0.0031 0.0635 0.0989
Brugia malayi MH2 domain containing protein 0.0017 0.0019 0.0019
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.3647 0.3647
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.0635 0.0131
Schistosoma mansoni smad1 5 8 and 0.0017 0.0019 0.003
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.0635 0.0989

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.00063 uM Cytotoxicity against human K562 cells after 96 hrs by alamar blue assay ChEMBL. 20218628

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20218628

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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