Detailed information for compound 607064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.39 | Formula: C19H22N2O3
  • H donors: 1 H acceptors: 2 LogP: 1.76 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)CN1CC2CC(C1)c1n(C2)c(=O)ccc1
  • InChi: 1S/C19H22N2O3/c1-24-18-8-13(5-6-17(18)22)9-20-10-14-7-15(12-20)16-3-2-4-19(23)21(16)11-14/h2-6,8,14-15,22H,7,9-12H2,1H3
  • InChiKey: UZSUPBUUTRNOGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 tar DNA binding protein 0.0274 0.3781 0.3781
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.1018 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.054 0.1429
Echinococcus granulosus dna polymerase eta 0.0044 0.0404 0.0404
Brugia malayi Probable ClpP-like protease 0.0086 0.1018 0.2692
Echinococcus granulosus dna polymerase kappa 0.0019 0.0032 0.0032
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0054 0.054 0.1429
Loa Loa (eye worm) RNA binding protein 0.0274 0.3781 1
Loa Loa (eye worm) acetyltransferase 0.0145 0.1882 0.4977
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.054 0.1429
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.0581 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0377 0.2287
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.1018 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.0581 0.4744
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0032 0.0084
Brugia malayi TAR-binding protein 0.0274 0.3781 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0377 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0102 0.125 0.3307
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3781 0.3819
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0581 0.0581
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0325 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0325 0.1659
Brugia malayi RNA recognition motif domain containing protein 0.0274 0.3781 1
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0581 0.0581
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.1018 0.5
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3781 0.3819
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0325 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.1018 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.0581 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0377 0.0377
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0377 1
Leishmania major DNA polymerase eta, putative 0.0044 0.0404 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.1018 0.1018
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.0037 0.029 0.0293
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.1018 0.1018
Loa Loa (eye worm) hypothetical protein 0.0037 0.029 0.0767
Brugia malayi acetyltransferase, GNAT family protein 0.0145 0.1882 0.4977
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0032 0.0084
Schistosoma mansoni microtubule-associated protein tau 0.069 0.99 1
Brugia malayi MH2 domain containing protein 0.0248 0.3398 0.8987
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.0404 0.1067
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.0209 0.4775
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.0209 0.0271
Leishmania major DNA polymerase eta, putative 0.0031 0.0209 0.4775
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3781 0.3819
Onchocerca volvulus 0.0102 0.125 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0145 0.1882 0.1882
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0377 0.2287
Loa Loa (eye worm) hypothetical protein 0.0086 0.1018 0.2692
Schistosoma mansoni cellular tumor antigen P53 0.0102 0.125 0.1263
Schistosoma mansoni DNA polymerase eta 0.0044 0.0404 0.0408
Echinococcus granulosus microtubule associated protein 2 0.069 0.99 0.99
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.029 0.0767
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0274 0.3781 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.1018 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0145 0.1882 0.1901
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.054 0.1429
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3781 0.3819
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.1018 1
Brugia malayi RNA binding protein 0.0274 0.3781 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0141 0.1822 0.1822
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.1018 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.1018 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.0404 1
Loa Loa (eye worm) transcription factor SMAD2 0.0248 0.3398 0.8987
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0032 0.0032
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0044 0.0404 0.1067
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.0404 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.1018 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.1018 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 0.3398 0.8987
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3781 0.3819
Loa Loa (eye worm) TAR-binding protein 0.0274 0.3781 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.1018 0.1028
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.1018 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0377 0.2287
Echinococcus multilocularis dna polymerase eta 0.0044 0.0404 0.0404
Echinococcus multilocularis microtubule associated protein 2 0.069 0.99 0.99
Echinococcus multilocularis tar DNA binding protein 0.0274 0.3781 0.3781
Echinococcus multilocularis tumor protein p63 0.0696 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 1.206 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.206 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 12.5 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) > 12.5 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.