Detailed information for compound 351110

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.375 | Formula: C20H20F6N2O3
  • H donors: 1 H acceptors: 3 LogP: 4.7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ncc(n1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)/C=C/C(=O)OC)C
  • InChi: 1S/C20H20F6N2O3/c1-4-12(2)17-27-11-15(9-10-16(29)31-3)28(17)14-7-5-13(6-8-14)18(30,19(21,22)23)20(24,25)26/h5-12,30H,4H2,1-3H3/b10-9+
  • InChiKey: TVPIGTRFTZDWSD-MDZDMXLPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens malonyl-CoA decarboxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania major malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Brugia malayi putative malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei gambiense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania mexicana malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania braziliensis malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania donovani malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania infantum malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma congolense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
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
Schistosoma mansoni importin beta-1 0.0057 0.0369 0.0369
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.2816 1
Loa Loa (eye worm) glutamate receptor 0.0083 0.0825 0.0726
Brugia malayi putative malonyl-CoA decarboxylase 0.0504 0.8134 1
Echinococcus multilocularis snurportin 1 0.0611 1 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.007 0.059 0.059
Entamoeba histolytica Ran family GTPase 0.0042 0.0106 0.5882
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0157 0.0157
Leishmania major importin beta-1 subunit, putative 0.0046 0.0181 0.0275
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.2816 1
Plasmodium falciparum importin beta, putative 0.0057 0.0369 1
Echinococcus multilocularis geminin 0.017 0.2323 0.2323
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0057 0.0369 0.0266
Echinococcus granulosus GTP binding nuclear protein Ran 0.0042 0.0106 0.0106
Schistosoma mansoni metabotropic glutamate receptor 0.007 0.059 0.059
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0241 0.0297
Loa Loa (eye worm) hypothetical protein 0.0103 0.1161 0.1065
Schistosoma mansoni ran 0.0042 0.0106 0.0106
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0611 1 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0042 0.0106 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0157 0.0157
Schistosoma mansoni hypothetical protein 0.017 0.2323 0.2323
Echinococcus granulosus geminin 0.017 0.2323 0.2323
Loa Loa (eye worm) hypothetical protein 0.005 0.0241 0.0136
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0042 0.0106 0.0106
Trypanosoma cruzi importin beta-1 subunit, putative 0.0046 0.0181 0.0275
Leishmania major malonyl-coa decarboxylase-like protein 0.0198 0.2816 1
Echinococcus multilocularis importin subunit beta 1 0.0057 0.0369 0.0369
Echinococcus granulosus importin subunit beta 1 0.0057 0.0369 0.0369
Plasmodium vivax importin-beta 2, putative 0.0057 0.0369 1
Schistosoma mansoni hypothetical protein 0.017 0.2323 0.2323
Echinococcus granulosus metabotropic glutamate receptor 2 0.007 0.059 0.059
Schistosoma mansoni ran 0.0042 0.0106 0.0106
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0076 0.0689 0.0847
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0157 0.0193
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0504 0.8134 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0057 0.0369 0.097
Brugia malayi RNA, U transporter 1 0.0163 0.2204 0.271
Loa Loa (eye worm) hypothetical protein 0.0504 0.8134 0.8114
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0042 0.0106 0.0131
Toxoplasma gondii HEAT repeat-containing protein 0.0057 0.0369 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0103 0.1161 0.1161
Entamoeba histolytica hypothetical protein 0.0046 0.0181 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0157 0.0051
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.2816 1
Trichomonas vaginalis importin beta-1, putative 0.0046 0.0181 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0241 0.0136
Echinococcus granulosus metabotropic glutamate receptor 5 0.0103 0.1161 0.1161
Brugia malayi Importin beta-1 subunit 0.0057 0.0369 0.0454
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0241 0.0297
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0081 0.0081
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0157 0.0157
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0046 0.0181 1
Schistosoma mansoni hypothetical protein 0.0611 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0083 0.0825 0.1015
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0095 0.1024 0.1024
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0046 0.0181 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0057 0.0369 0.097
Brugia malayi metabotropic glutamate receptor type 2 0.0041 0.0081 0.01
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0157 0.0157
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0157 0.0157
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0157 0.0157

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.06 Inhibition of human recombinant MCD ChEMBL. 17482825
IC50 (binding) = 0.088 uM Inhibition of human recombinant MCD ChEMBL. 17482825
IC50 (binding) = 0.088 uM Inhibition of human recombinant MCD ChEMBL. 17482825
IC50 (binding) = 88 uM Inhibitory activity against recombinant human MCD MBP fusion protein ChEMBL. 16257202
IC50 (binding) = 88 uM Inhibitory activity against recombinant human MCD MBP fusion protein ChEMBL. 16257202
Log IC50 (binding) = 1.06 Inhibition of human recombinant MCD ChEMBL. 17482825

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

2 literature references were collected for this gene.

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