Detailed information for compound 607828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.5 | Formula: C25H27N3O3
  • H donors: 0 H acceptors: 3 LogP: 3.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C1=C(N(c2cc(C)cc(c2)C)C(=O)C)C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C25H27N3O3/c1-16-13-17(2)15-19(14-16)28(18(3)29)23-22(27-11-9-26(4)10-12-27)24(30)20-7-5-6-8-21(20)25(23)31/h5-8,13-15H,9-12H2,1-4H3
  • InChiKey: XZCXKOZBIJWHMO-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
Loa Loa (eye worm) hypothetical protein 0.0016 0.032 0.0402
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0491 0.0617
Echinococcus granulosus lamin dm0 0.0027 0.0952 0.3331
Echinococcus granulosus GPCR family 2 0.0016 0.032 0.112
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0164 0.0575
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2012 0.2527
Schistosoma mansoni hypothetical protein 0.0034 0.1353 0.4736
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0491 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2857 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0245 0.0308
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2857 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2012 0.7041
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1353 0.17
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.032 0.112
Schistosoma mansoni hypothetical protein 0.0016 0.032 0.112
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0491 0.5
Echinococcus multilocularis lamin 0.0027 0.0952 0.3331
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0491 0.1719
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0491 0.5
Echinococcus multilocularis GPCR, family 2 0.0016 0.032 0.112
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.2857 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.7959 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0136 0.0171
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2244 0.2819
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.032 0.112
Loa Loa (eye worm) hypothetical protein 0.0027 0.0952 0.1196
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2012 0.2527
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2244 0.2819
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0952 0.1196
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.032 0.0402
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0491 0.0617
Loa Loa (eye worm) hypothetical protein 0.0013 0.0136 0.0171
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0187 1 1
Onchocerca volvulus 0.0027 0.0952 0.1196
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0491 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.0952 0.3331
Loa Loa (eye worm) hypothetical protein 0.005 0.2244 0.2819
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.032 0.112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2012 0.7041
Brugia malayi intermediate filament protein 0.0027 0.0952 0.1196
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2857 1
Schistosoma mansoni ap endonuclease 0.0019 0.0491 0.1719
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.2857 1
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0245 0.0308
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2012 0.7041
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2857 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0952 0.1196
Schistosoma mansoni hypothetical protein 0.0016 0.032 0.112
Echinococcus multilocularis musashi 0.0027 0.0952 0.3331
Schistosoma mansoni hypothetical protein 0.0016 0.032 0.112
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2244 0.2819
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.032 0.112
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0491 0.5
Schistosoma mansoni lamin 0.0027 0.0952 0.3331
Loa Loa (eye worm) hypothetical protein 0.0034 0.1353 0.17
Loa Loa (eye worm) hypothetical protein 0.0013 0.0164 0.0206
Schistosoma mansoni ap endonuclease 0.0019 0.0491 0.1719
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2012 0.7041
Onchocerca volvulus 0.0151 0.7959 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.2857 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0924 0.1161
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2012 0.7041
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.2857 0.2488
Schistosoma mansoni lamin 0.0027 0.0952 0.3331
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2857 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.2857 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.032 0.0402
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0187 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0491 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0491 0.5
Brugia malayi hypothetical protein 0.0151 0.7959 1
Trypanosoma brucei wee1-like protein kinase 0.0187 1 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0952 0.3331
Schistosoma mansoni hypothetical protein 0.0016 0.032 0.112
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0187 1 1
Onchocerca volvulus 0.0027 0.0952 0.1196
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2012 0.7041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2012 0.7041
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0164 0.0575
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0491 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.032 0.0402
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0491 0.1719
Echinococcus granulosus intermediate filament protein 0.0027 0.0952 0.3331
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0187 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0952 0.1196
Echinococcus granulosus lamin 0.0027 0.0952 0.3331

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 12.65 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 = 12.65 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.0612 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.0612 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.067 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.067 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.07143 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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