Detailed information for compound 1539369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.48 | Formula: C23H28N2O3
  • H donors: 0 H acceptors: 2 LogP: 3.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(CCOc1ccccc1)C)C1CCN(CC1)C(=O)c1ccccc1C
  • InChi: 1S/C23H28N2O3/c1-18-8-6-7-11-21(18)23(27)25-14-12-19(13-15-25)22(26)24(2)16-17-28-20-9-4-3-5-10-20/h3-11,19H,12-17H2,1-2H3
  • InChiKey: BRZCZHANHROEGC-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
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0109 0.0272
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus granulosus paired box protein pax 1 0.001 0.0076 0.019
Echinococcus multilocularis tyrosine protein kinase Abl 0.0085 0.1573 0.3904
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0309 0.6009 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0309 0.6009 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0017 0.0041
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0309 0.6009 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.08 0.1986
Brugia malayi paired box pox-meso protein 0.001 0.0076 0.0076
Schistosoma mansoni paired box protein pax-6 0.001 0.0076 0.0192
Echinococcus granulosus paired box protein pax 6 0.001 0.0076 0.019
Onchocerca volvulus 0.0511 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Brugia malayi Gooseberry protein 0.001 0.0076 0.0076
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0017 0.0041
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0388 0.5
Brugia malayi 'Paired box' domain containing protein 0.001 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0026 0.0388 0.0388
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0017 0.0041
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.0754 0.187
Echinococcus multilocularis paired box protein pax 6 0.001 0.0076 0.019
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0044 0.0754 0.0754
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.08 0.2016
Schistosoma mansoni paired box protein pax-6 0.001 0.0076 0.0192
Mycobacterium ulcerans hypothetical protein 0.0309 0.6009 1
Brugia malayi paired box protein 0.001 0.0076 0.0076
Mycobacterium tuberculosis Probable aminotransferase 0.0309 0.6009 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0085 0.1573 0.1573
Plasmodium vivax ornithine aminotransferase, putative 0.0044 0.0754 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0209 0.4029 0.4029
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0017 0.0042
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0017 0.0041
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.08 0.2016
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0007 0.0017 0.0041
Echinococcus granulosus ornithine aminotransferase 0.0044 0.0754 0.187
Brugia malayi 'Paired box' domain containing protein 0.001 0.0076 0.0076
Brugia malayi Tyrosine-protein kinase abl-1 0.0127 0.2397 0.2397
Leishmania major hypothetical protein, conserved 0.0026 0.0388 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.08 0.1986
Echinococcus granulosus paired box gene 3/7 (eyeless, eyegone, twin of eyeless) 0.001 0.0076 0.019
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0388 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Brugia malayi hypothetical protein 0.0016 0.0209 0.0209
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0388 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0044 0.0754 0.5
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus multilocularis paired box protein pax 6 0.001 0.0076 0.019
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0044 0.0754 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0209 0.4029 1
Plasmodium falciparum ornithine aminotransferase 0.0044 0.0754 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.08 0.1986
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0017 0.0041
Brugia malayi vab-3 gene. 0.001 0.0076 0.0076
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Echinococcus multilocularis paired box protein pax 1 0.001 0.0076 0.019
Schistosoma mansoni tyrosine kinase 0.0206 0.397 1
Brugia malayi 'Paired box' domain containing protein 0.001 0.0076 0.0076
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus granulosus tyrosine protein kinase ABL1 0.0209 0.4029 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0017 0.0041
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.08 0.08
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0017 0.0041
Brugia malayi SRC-1 0.0007 0.0017 0.0017
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0109 0.0272
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.0754 0.187
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0017 0.0041
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0017 0.0041
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.08 0.08
Echinococcus multilocularis Aminotransferase class III 0.0044 0.0754 0.187
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0017 0.0041
Echinococcus granulosus Aminotransferase class III 0.0044 0.0754 0.187
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0007 0.0017 0.0041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.08 0.1986
Loa Loa (eye worm) vab-3 0.001 0.0076 0.0076
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Loa Loa (eye worm) SRC-1 0.0007 0.0017 0.0017
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0017 0.0041
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Echinococcus granulosus paired box protein pax 6 0.001 0.0076 0.019
Echinococcus multilocularis paired box protein pax 6 0.001 0.0076 0.019
Loa Loa (eye worm) pax transcription factor protein 2 0.0511 1 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0044 0.0754 0.1898
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.08 0.2016
Schistosoma mansoni hypothetical protein 0.0011 0.0109 0.0276
Loa Loa (eye worm) paired box protein 0.001 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Schistosoma mansoni paired box protein pax-6 0.001 0.0076 0.0192
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0017 0.0041
Brugia malayi hypothetical protein 0.0026 0.0388 0.0388
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0309 0.6009 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0044 0.0754 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1456 0.1456
Schistosoma mansoni paired box protein pax-1-related 0.001 0.0076 0.0192
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0017 0.0041

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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