Detailed information for compound 1646312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.428 | Formula: C21H25NO3
  • H donors: 2 H acceptors: 3 LogP: 5.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCC[C@H](C1=C(O)C(=O)C(=C(C1=O)Nc1ccccc1)C)C)C
  • InChi: 1S/C21H25NO3/c1-13(2)9-8-10-14(3)17-20(24)18(15(4)19(23)21(17)25)22-16-11-6-5-7-12-16/h5-7,9,11-12,14,22,25H,8,10H2,1-4H3/t14-/m1/s1
  • InChiKey: VAYAEVFXLLDIRZ-CQSZACIVSA-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 histone deacetylase 7 0.0113 0.6079 0.2838
Echinococcus multilocularis histone deacetylase 6 0.0113 0.6079 0.2838
Leishmania major histone deacetylase, putative 0.0113 0.6079 1
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0145 1 1
Trypanosoma brucei histone deacetylase, putative 0.0113 0.6079 1
Trypanosoma cruzi histone deacetylase, putative 0.0113 0.6079 1
Echinococcus multilocularis histone deacetylase 0.0113 0.6079 0.2838
Toxoplasma gondii histone deacetylase HDAC1 0.0113 0.6079 1
Plasmodium falciparum histone deacetylase 2 0.0113 0.6079 1
Leishmania major histone deacetylase, putative 0.0113 0.6079 1
Trypanosoma cruzi histone deacetylase, putative 0.0113 0.6079 1
Brugia malayi Protein kinase domain containing protein 0.0145 1 1
Plasmodium vivax histone deacetylase, putative 0.0113 0.6079 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0145 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0101 0.4524 0.4524
Echinococcus multilocularis histone deacetylase 6 0.012 0.6964 0.4455
Echinococcus granulosus histone deacetylase 0.0113 0.6079 0.2838
Echinococcus granulosus histone deacetylase 6 0.0113 0.6079 0.2838
Echinococcus granulosus histone deacetylase 7 0.0113 0.6079 0.2838
Echinococcus multilocularis histone deacetylase 6 0.0113 0.6079 0.2838
Brugia malayi Histone deacetylase family protein 0.0113 0.6079 0.2838
Loa Loa (eye worm) histone deacetylase 3 0.0101 0.4524 0.4524
Loa Loa (eye worm) hypothetical protein 0.0101 0.4524 0.4524
Trypanosoma brucei histone deacetylase 3 0.0113 0.6079 1
Entamoeba histolytica protein kinase, putative 0.0145 1 1
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0145 1 1
Brugia malayi Histone deacetylase family protein 0.0113 0.6079 0.2838
Echinococcus granulosus histone deacetylase 6 0.0113 0.6079 0.2838
Trypanosoma cruzi histone deacetylase, putative 0.0113 0.6079 1
Loa Loa (eye worm) histone deacetylase 0.0113 0.6079 0.6079
Schistosoma mansoni serine/threonine protein kinase 0.0145 1 1
Trypanosoma brucei histone deacetylase 4 0.0113 0.6079 1
Loa Loa (eye worm) histone deacetylase 7A 0.0113 0.6079 0.6079
Schistosoma mansoni histone deacetylase 4 5 0.0113 0.6079 0.2838
Schistosoma mansoni histone deacetylase hda2 0.012 0.6964 0.4455
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Giardia lamblia Histone deacetylase 0.0101 0.4524 0.5
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Plasmodium falciparum histone deacetylase, putative 0.0113 0.6079 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0885 0.0885
Schistosoma mansoni histone deacetylase 4 5 0.0113 0.6079 0.2838
Plasmodium vivax histone deacetylase 2, putative 0.0113 0.6079 1
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0145 1 1
Echinococcus granulosus histone deacetylase 6 0.012 0.6964 0.4455

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.526 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.871 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.84 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.629 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.621 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.616 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.604 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.585 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.546 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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