Detailed information for compound 502330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.385 | Formula: C21H19F6N3O2
  • H donors: 1 H acceptors: 1 LogP: 5.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C1N=C/C(=N/Oc2ccccc2)/N1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C
  • InChi: 1S/C21H19F6N3O2/c1-13(2)18-28-12-17(29-32-16-6-4-3-5-7-16)30(18)15-10-8-14(9-11-15)19(31,20(22,23)24)21(25,26)27/h3-13,18,31H,1-2H3/b29-17-
  • InChiKey: UFQALWQRZLWULO-RHANQZHGSA-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
Leishmania donovani 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
Loa Loa (eye worm) hypothetical 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
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
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
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
Trypanosoma cruzi 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
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
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3819 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.4656 0.4656
Loa Loa (eye worm) Smad1 0.0016 0.0149 0.0149
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1098 0.9242
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.4656 0.4656
Brugia malayi MH1 domain containing protein 0.0016 0.0149 0.0149
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0453 0.4124
Schistosoma mansoni smad 0.0016 0.0149 0.1254
Loa Loa (eye worm) hypothetical protein 0.0099 0.1821 0.1821
Echinococcus granulosus tar DNA binding protein 0.0063 0.1098 1
Schistosoma mansoni smad1 5 8 and 0.0016 0.0149 0.1254
Loa Loa (eye worm) hypothetical protein 0.0031 0.0453 0.0453
Schistosoma mansoni hypothetical protein 0.0068 0.1188 1
Echinococcus granulosus Smad4 0.0016 0.0149 0.1356
Brugia malayi MH1 domain containing protein 0.0009 0.0002 0.0002
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0504 1 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0149 0.1356
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0149 0.0149
Loa Loa (eye worm) nuclear factor I 0.0009 0.0002 0.0002
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0453 0.0453
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0453 0.4124
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0149 0.1356
Loa Loa (eye worm) hypothetical protein 0.0182 0.3489 0.3489
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1098 0.1098
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0149 0.1254
Loa Loa (eye worm) RNA binding protein 0.0063 0.1098 0.1098
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.1821 0.1821
Leishmania major malonyl-coa decarboxylase-like protein 0.0198 0.3819 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0149 0.1356
Brugia malayi MH2 domain containing protein 0.0239 0.4656 0.4656
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.1821 0.1821
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1098 0.9242
Schistosoma mansoni hypothetical protein 0.0031 0.0453 0.3812
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0453 0.4124
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0453 0.4124
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0453 0.0453
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1098 0.9242
Schistosoma mansoni hypothetical protein 0.0031 0.0453 0.3812
Schistosoma mansoni Smad4 0.0016 0.0149 0.1254
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1098 0.1098
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0453 0.0453
Schistosoma mansoni smad1 5 8 and 0.0016 0.0149 0.1254
Echinococcus multilocularis Smad4 0.0016 0.0149 0.1356
Brugia malayi RNA binding protein 0.0063 0.1098 0.1098
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3819 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1098 0.9242
Echinococcus granulosus smad 0.0016 0.0149 0.1356
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0149 0.1356
Brugia malayi N-terminal motif family protein 0.0182 0.3489 0.3489
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0182 0.3489 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1098 0.9242
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1098 0.1098
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1098 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0031 0.0453 0.3812
Brugia malayi TAR-binding protein 0.0063 0.1098 0.1098
Loa Loa (eye worm) hypothetical protein 0.0068 0.1188 0.1188
Schistosoma mansoni hypothetical protein 0.0031 0.0453 0.3812
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3819 0.5
Brugia malayi MH1 domain containing protein 0.0016 0.0149 0.0149
Echinococcus multilocularis GPCR, family 2 0.0031 0.0453 0.4124
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.1821 0.1821
Schistosoma mansoni smad1 5 8 and 0.0016 0.0149 0.1254
Echinococcus multilocularis smad 0.0016 0.0149 0.1356
Brugia malayi MH1 domain containing protein 0.0009 0.0002 0.0002
Toxoplasma gondii hypothetical protein 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0504 1 1
Echinococcus granulosus GPCR family 2 0.0031 0.0453 0.4124
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1188 0.1188
Brugia malayi MH2 domain containing protein 0.0016 0.0149 0.0149
Brugia malayi MH2 domain containing protein 0.0016 0.0149 0.0149
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0149 0.0149
Brugia malayi Smad1 0.0016 0.0149 0.0149

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.68 Inhibition of human recombinant MCD ChEMBL. 17482825
IC50 (binding) = 0.209 uM Inhibition of human recombinant MCD ChEMBL. 17482825
IC50 (binding) = 0.209 uM Inhibition of human recombinant MCD ChEMBL. 17482825
Log IC50 (binding) = 0.68 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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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