Detailed information for compound 425683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.411 | Formula: C22H22F3NO
  • H donors: 1 H acceptors: 1 LogP: 7.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCc1ccc2c(c1)c(C=O)c([nH]2)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C22H22F3NO/c1-2-3-4-5-6-15-7-12-20-18(13-15)19(14-27)21(26-20)16-8-10-17(11-9-16)22(23,24)25/h7-14,26H,2-6H2,1H3
  • InChiKey: PNMOQUCAKCISMW-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
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0092 0.402 0.4022
Trichomonas vaginalis N-myristoyl transferase, putative 0.0115 0.5673 0.3512
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0092 0.402 0.4022
Brugia malayi MH2 domain containing protein 0.012 0.605 0.6053
Loa Loa (eye worm) hypothetical protein 0.0091 0.3927 0.0892
Schistosoma mansoni cathepsin D (A01 family) 0.0175 1 1
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0092 0.402 0.4022
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0092 0.402 0.4022
Loa Loa (eye worm) N-myristoyltransferase 2 0.0175 0.9996 1
Schistosoma mansoni protein phosphatase-2b 0.0092 0.402 0.402
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.605 0.4078
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0175 0.9996 1
Plasmodium falciparum plasmepsin IX 0.0108 0.5127 0.2693
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0092 0.402 0.4022
Loa Loa (eye worm) hypothetical protein 0.0092 0.402 0.1032
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0175 0.9996 1
Trypanosoma brucei N-myristoyl transferase, putative 0.0175 0.9996 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0175 0.9996 1
Trichomonas vaginalis N-myristoyl transferase, putative 0.0175 0.9996 1
Giardia lamblia CDC72 0.0175 0.9996 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0175 0.9996 1
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein 0.0092 0.402 0.3833
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0092 0.402 0.4022
Trypanosoma cruzi N-myristoyl transferase, putative 0.0175 0.9996 1
Schistosoma mansoni N-myristoyltransferase 0.0175 0.9996 0.9996
Trypanosoma brucei N-myristoyltransferase 0.0175 0.9996 1
Toxoplasma gondii aspartyl protease ASP3 0.0108 0.5127 1
Brugia malayi N-myristoyltransferase 2 0.0175 0.9996 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.605 0.4078
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0092 0.402 0.4022
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0083 0.3332 0.3334
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0175 0.9996 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0083 0.3332 0.3334
Schistosoma mansoni protein phosphatase-2b 0.0092 0.402 0.402
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0092 0.402 0.4022
Plasmodium vivax aspartyl protease, putative 0.0108 0.5127 0.2693
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0175 0.9996 1
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0092 0.402 0.4022
Plasmodium vivax aspartyl protease, putative 0.0108 0.5127 0.2693
Plasmodium falciparum serine/threonine protein phosphatase 2B catalytic subunit A 0.0092 0.402 0.1032
Plasmodium falciparum plasmepsin X 0.0108 0.5127 0.2693
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0083 0.3332 0.3332
Brugia malayi Serine/threonine protein phosphatase 2B catalytic subunit 2 0.0092 0.402 0.4022
Leishmania major N-myristoyl transferase, putative 0.0175 0.9996 1
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0092 0.402 0.4022
Plasmodium vivax serine/threonine protein phosphatase 2B catalytic subunit A, putative 0.0092 0.402 0.1032

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.367 Cytotoxicity against human MDA-MB-231 cells ChEMBL. 19167135
IC50 (functional) = 22 nM Antiproliferative activity against human MCF7 cells after 5 days ChEMBL. 17533132
IC50 (functional) = 22 nM Antiproliferative activity against human MCF7 cells after 5 days ChEMBL. 17533132
IC50 (functional) = 43 nM Antiproliferative activity against human MDA-MB-231 cells after 4 days ChEMBL. 17533132
IC50 (functional) = 43 nM Antiproliferative activity against human MDA-MB-231 cells after 4 days ChEMBL. 17533132
IC50 (functional) = 43 nM Cytotoxicity against human MDA-MB-231 cells ChEMBL. 19167135

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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