Detailed information for compound 425667

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.386 | Formula: C20H21NO2
  • H donors: 1 H acceptors: 1 LogP: 4.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1c([nH]c2c1cc(cc2)CC(C)C)c1ccc(cc1)OC
  • InChi: 1S/C20H21NO2/c1-13(2)10-14-4-9-19-17(11-14)18(12-22)20(21-19)15-5-7-16(23-3)8-6-15/h4-9,11-13,21H,10H2,1-3H3
  • InChiKey: KBEJAXHPZULESC-UHFFFAOYSA-N  

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
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0246 0.2076 0.8807
Onchocerca volvulus 0.0058 0.0256 0.11
Plasmodium falciparum plasmepsin I 0.0246 0.2076 1
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.0518 0.0518
Onchocerca volvulus 0.0058 0.0256 0.11
Loa Loa (eye worm) hypothetical protein 0.0058 0.0256 0.11
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0256 0.0256
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0256 0.0256
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0272 0.2322 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.1064 1 1
Echinococcus multilocularis high affinity choline transporter 1 0.0272 0.2322 0.2322
Brugia malayi aspartic protease BmAsp-1, identical 0.0058 0.0256 0.11
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0246 0.2076 0.2076
Plasmodium vivax aspartyl proteinase, putative 0.0246 0.2076 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0078 0.0449 0.0449
Loa Loa (eye worm) hypothetical protein 0.0058 0.0256 0.11
Schistosoma mansoni memapsin-2 (A01 family) 0.0058 0.0256 0.0256
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.0518 0.0518
Schistosoma mansoni sodium/solute symporter 0.0272 0.2322 0.2322
Loa Loa (eye worm) hypothetical protein 0.0272 0.2322 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0349 0.1501
Echinococcus granulosus sodium:glucose cotransporter 2 0.1064 1 1
Toxoplasma gondii aspartyl protease ASP1 0.0246 0.2076 0.8807
Brugia malayi Pepsin A precursor 0.0058 0.0256 0.11
Echinococcus granulosus sodium:myo inositol cotransporter 0.1064 1 1
Loa Loa (eye worm) hypothetical protein 0.0272 0.2322 1
Plasmodium falciparum plasmepsin VI 0.0246 0.2076 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.1064 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0256 0.0256
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0246 0.2076 0.2076
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0256 0.0256
Echinococcus multilocularis solute carrier family 5 0.1064 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0078 0.0449 0.0449
Loa Loa (eye worm) aspartyl protease 6 0.0058 0.0256 0.11
Schistosoma mansoni high-affinity choline transporter 0.0272 0.2322 0.2322
Brugia malayi Eukaryotic aspartyl protease family protein 0.0058 0.0256 0.11
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0256 0.0256
Plasmodium vivax plasmepsin IV, putative 0.0246 0.2076 1
Brugia malayi aspartic protease BmAsp-2, identical 0.0058 0.0256 0.11
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0246 0.2076 1
Echinococcus granulosus high affinity choline transporter 1 0.0272 0.2322 0.2322
Brugia malayi hypothetical protein 0.0058 0.0256 0.11
Loa Loa (eye worm) hypothetical protein 0.0246 0.2076 0.8938
Brugia malayi GH02984p 0.0272 0.2322 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0078 0.0449 0.1931
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0256 0.0256
Schistosoma mansoni cathepsin D (A01 family) 0.0725 0.672 0.672
Brugia malayi Sodium:solute symporter family protein 0.0272 0.2322 1
Schistosoma mansoni cathepsin D (A01 family) 0.0725 0.672 0.672
Echinococcus granulosus solute carrier family 5 0.1064 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0256 0.0256
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0246 0.2076 0.8938
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0246 0.2076 0.2076
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0272 0.2322 0.2322
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0256 0.0256
Plasmodium falciparum plasmepsin IV 0.0246 0.2076 1
Brugia malayi hypothetical protein 0.0058 0.0256 0.11
Schistosoma mansoni inositol transporter 0.1064 1 1
Plasmodium falciparum plasmepsin II 0.0246 0.2076 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0078 0.0449 0.1931
Onchocerca volvulus 0.0272 0.2322 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0272 0.2322 0.2322
Schistosoma mansoni inositol transporter 0.1064 1 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0058 0.0256 0.11

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 72 nM Antiproliferative activity against human MDA-MB-231 cells after 4 days ChEMBL. 17533132
IC50 (functional) = 72 nM Antiproliferative activity against human MDA-MB-231 cells after 4 days ChEMBL. 17533132
IC50 (functional) = 180 nM Antiproliferative activity against human MCF7 cells after 5 days ChEMBL. 17533132
IC50 (functional) = 180 nM Antiproliferative activity against human MCF7 cells after 5 days ChEMBL. 17533132

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17533132

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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