Detailed information for compound 1588554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.463 | Formula: C24H24FN3O4
  • H donors: 1 H acceptors: 3 LogP: 3.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)N1CCCC(C1)c1onc(c1)C(=O)NCc1ccc(cc1)F
  • InChi: 1S/C24H24FN3O4/c1-31-20-10-6-17(7-11-20)24(30)28-12-2-3-18(15-28)22-13-21(27-32-22)23(29)26-14-16-4-8-19(25)9-5-16/h4-11,13,18H,2-3,12,14-15H2,1H3,(H,26,29)
  • InChiKey: XOZPAMLXDNHJBU-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
Leishmania major histone deacetylase, putative 0.0632 0.1365 1
Trypanosoma brucei histone deacetylase 2 0.026 0.0514 0.3619
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0056 0.0045 0.0107
Plasmodium vivax histone deacetylase 2, putative 0.0604 0.1301 0.9517
Schistosoma mansoni histone deacetylase 1 2 3 0.026 0.0514 0.3762
Echinococcus granulosus histone deacetylase 6 0.0604 0.1301 0.9528
Echinococcus multilocularis histone deacetylase 6 0.0623 0.1344 0.9847
Schistosoma mansoni UDP-glucose 4-epimerase 0.0056 0.0045 0.0329
Echinococcus multilocularis UDP glucose 4 epimerase 0.0056 0.0045 0.0329
Loa Loa (eye worm) hypothetical protein 0.0042 0.0012 0.0091
Trypanosoma brucei histone deacetylase 3 0.0604 0.1301 0.9517
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0632 0.1365 1
Brugia malayi Histone deacetylase family protein 0.0604 0.1301 0.9528
Echinococcus multilocularis disco interacting protein 2 0.0042 0.0012 0.0091
Onchocerca volvulus Histone deacetylase 10 homolog 0.026 0.0514 1
Plasmodium falciparum histone deacetylase 2 0.0604 0.1301 0.9517
Echinococcus granulosus histone deacetylase 6 0.0623 0.1344 0.9847
Giardia lamblia UDP-glucose 4-epimerase 0.0054 0.004 0.0074
Echinococcus granulosus histone deacetylase 8 0.026 0.0514 0.3762
Loa Loa (eye worm) histone deacetylase 3 0.0632 0.1365 1
Toxoplasma gondii hypothetical protein 0.0091 0.0126 0.0717
Plasmodium vivax histone deacetylase, putative 0.0604 0.1301 0.9517
Echinococcus granulosus disco interacting protein 2 0.0042 0.0012 0.0091
Loa Loa (eye worm) hypothetical protein 0.0363 0.0748 0.5479
Leishmania major histone deacetylase, putative 0.0604 0.1301 0.9517
Toxoplasma gondii histone deacetylase HDAC2 0.0632 0.1365 1
Brugia malayi histone deacetylase 3 (HD3) 0.0632 0.1365 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0632 0.1365 1
Loa Loa (eye worm) histone deacetylase 7A 0.0604 0.1301 0.9528
Loa Loa (eye worm) histone deacetylase 1 0.0632 0.1365 1
Toxoplasma gondii UDP-glucose 4-epimerase 0.0056 0.0045 0.0107
Trypanosoma brucei UDP-galactose 4-epimerase 0.0054 0.004 0.0074
Trypanosoma cruzi histone deacetylase, putative 0.0604 0.1301 0.9517
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0056 0.0045 0.0107
Trichomonas vaginalis histone deacetylase, putative 0.0632 0.1365 1
Loa Loa (eye worm) histone deacetylase 0.0604 0.1301 0.9528
Loa Loa (eye worm) hypothetical protein 0.0344 0.0704 0.5159
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.005 0.0031 0.0224
Echinococcus multilocularis histone deacetylase 6 0.0604 0.1301 0.9528
Brugia malayi Disco-interacting protein 2 homolog 0.0042 0.0012 0.0091
Entamoeba histolytica histone deacetylase, putative 0.0632 0.1365 1
Echinococcus granulosus UDP glucose 4 epimerase 0.0056 0.0045 0.0329
Echinococcus multilocularis histone deacetylase 3 0.0632 0.1365 1
Echinococcus multilocularis histone deacetylase 6 0.0604 0.1301 0.9528
Echinococcus granulosus histone deacetylase 1 0.0632 0.1365 1
Giardia lamblia Histone deacetylase 0.0632 0.1365 1
Leishmania major udp-glc 4-epimerase, putative 0.0054 0.004 0.0074
Schistosoma mansoni histone deacetylase hda2 0.026 0.0514 0.3762
Trypanosoma cruzi histone deacetylase 1, putative 0.0632 0.1365 1
Plasmodium vivax histone deacetylase 1, putative 0.0632 0.1365 1
Loa Loa (eye worm) hypothetical protein 0.026 0.0514 0.3762
Echinococcus granulosus histone deacetylase 3 0.0632 0.1365 1
Echinococcus granulosus histone deacetylase 0.0604 0.1301 0.9528
Plasmodium vivax histone deacetylase, putative 0.026 0.0514 0.3619
Echinococcus multilocularis histone deacetylase 7 0.0604 0.1301 0.9528
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0056 0.0045 0.0329
Schistosoma mansoni histone deacetylase 0.0632 0.1365 1
Onchocerca volvulus 0.0042 0.0012 0.0241
Plasmodium falciparum histone deacetylase, putative 0.0604 0.1301 0.9517
Leishmania major histone deacetylase, putative 0.0604 0.1301 0.9517
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0056 0.0045 0.0107
Trypanosoma cruzi histone deacetylase 1, putative 0.0632 0.1365 1
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0056 0.0045 0.0107
Echinococcus granulosus histone deacetylase 7 0.0604 0.1301 0.9528
Brugia malayi Histone deacetylase family protein 0.0604 0.1301 0.9528
Echinococcus granulosus histone deacetylase 6 0.0604 0.1301 0.9528
Loa Loa (eye worm) hypothetical protein 0.0632 0.1365 1
Trichomonas vaginalis histone deacetylase, putative 0.0632 0.1365 1
Trichomonas vaginalis histone deacetylase, putative 0.0632 0.1365 1
Brugia malayi UDP galactose 4'-epimerase 0.0056 0.0045 0.0329
Trichomonas vaginalis histone deacetylase, putative 0.0632 0.1365 1
Trypanosoma cruzi histone deacetylase, putative 0.0604 0.1301 0.9517
Toxoplasma gondii histone deacetylase HDAC1 0.0604 0.1301 0.9517
Schistosoma mansoni histone deacetylase 4 5 0.0604 0.1301 0.9528
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.4352 0.9887 1
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0056 0.0045 0.0107
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0091 0.0126 0.0717
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.005 0.0031 0.0224
Trichomonas vaginalis histone deacetylase, putative 0.0632 0.1365 1
Brugia malayi histone deacetylase 11 0.026 0.0514 0.3762
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.4402 1 1
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0056 0.0045 0.0107
Leishmania major histone deacetylase, putative 0.0632 0.1365 1
Echinococcus multilocularis histone deacetylase 0.0604 0.1301 0.9528
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.005 0.0031 0.0224
Trypanosoma brucei histone deacetylase, putative 0.0604 0.1301 0.9517
Schistosoma mansoni histone deacetylase hda2 0.0623 0.1344 0.9847
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.005 0.0031 0.0224
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.005 0.0031 0.0224
Trypanosoma brucei histone deacetylase 1 0.0632 0.1365 1
Plasmodium falciparum histone deacetylase 1 0.0632 0.1365 1
Toxoplasma gondii histone deacetylase HDAC5 0.026 0.0514 0.3619
Toxoplasma gondii histone deacetylase HDAC4 0.026 0.0514 0.3619
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0042 0.0012 0.0091
Echinococcus multilocularis histone deacetylase 1 0.0632 0.1365 1
Trypanosoma cruzi histone deacetylase, putative 0.0604 0.1301 0.9517
Loa Loa (eye worm) histone deacetylase 11 0.026 0.0514 0.3762
Trichomonas vaginalis histone deacetylase, putative 0.0632 0.1365 1
Trypanosoma cruzi histone deacetylase, putative 0.026 0.0514 0.3619
Schistosoma mansoni histone deacetylase 4 5 0.0604 0.1301 0.9528
Trypanosoma cruzi histone deacetylase, putative 0.026 0.0514 0.3619
Trypanosoma brucei histone deacetylase 4 0.0604 0.1301 0.9517
Brugia malayi histone deacetylase 1 (HD1) 0.0632 0.1365 1
Echinococcus multilocularis histone deacetylase 8 0.026 0.0514 0.3762
Schistosoma mansoni histone deacetylase 0.0632 0.1365 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0632 0.1365 1
Toxoplasma gondii histone deacetylase HDAC3 0.0632 0.1365 1
Brugia malayi Histone deacetylase 1 0.0632 0.1365 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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