Detailed information for compound 1257209

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.402 | Formula: C18H17F6N3O2S
  • H donors: 2 H acceptors: 3 LogP: 3.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cccc(c1)N1CCC(CC1)c1ncc(s1)C(C(F)(F)F)(C(F)(F)F)O
  • InChi: 1S/C18H17F6N3O2S/c19-17(20,21)16(29,18(22,23)24)13-9-26-15(30-13)10-4-6-27(7-5-10)12-3-1-2-11(8-12)14(25)28/h1-3,8-10,29H,4-7H2,(H2,25,28)
  • InChiKey: BGNHBXVTJSVWLA-UHFFFAOYSA-N  

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
Mus musculus malonyl-CoA decarboxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense 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 cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 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
Leishmania mexicana malonyl-coa decarboxylase-like protein 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
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
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

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 peroxidasin 0.0556 0.5285 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0242 0.2006 0.1769
Schistosoma mansoni notch 0.0077 0.0288 0.0544
Trichomonas vaginalis AGC family protein kinase 0.0102 0.0543 0.5
Schistosoma mansoni peroxidasin 0.0556 0.5285 1
Brugia malayi Cadherin domain containing protein 0.0077 0.0288 0.0288
Loa Loa (eye worm) blistered cuticle protein 3 0.0556 0.5285 0.5146
Schistosoma mansoni notch 0.0077 0.0288 0.0544
Schistosoma mansoni laminin gamma-3 chain 0.0077 0.0288 0.0544
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0396 0.3614 0.5
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Brugia malayi Animal haem peroxidase family protein 0.0556 0.5285 0.5285
Schistosoma mansoni notch 0.0077 0.0288 0.0544
Brugia malayi Calcium binding EGF domain containing protein 0.0077 0.0288 0.0288
Brugia malayi Animal haem peroxidase family protein 0.0556 0.5285 0.5285
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Schistosoma mansoni hypothetical protein 0.0077 0.0288 0.0544
Trichomonas vaginalis AGC family protein kinase 0.0102 0.0543 0.5
Brugia malayi Muscle positioning protein 4 0.0077 0.0288 0.0288
Brugia malayi Calcium binding EGF domain containing protein 0.0077 0.0288 0.0288
Toxoplasma gondii EGF family domain-containing protein 0.0077 0.0288 0.5
Loa Loa (eye worm) hypothetical protein 0.1008 1 1
Brugia malayi notch-like transmembrane receptor 0.0077 0.0288 0.0288
Brugia malayi follicle stimulating hormone receptor 0.0242 0.2006 0.2006
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0396 0.3614 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.0396 0.3614 0.5
Brugia malayi hypothetical protein 0.0167 0.1224 0.1224
Brugia malayi Protein kinase domain containing protein 0.0102 0.0543 0.0543
Brugia malayi Animal haem peroxidase family protein 0.0556 0.5285 0.5285
Schistosoma mansoni peroxidasin 0.0556 0.5285 1
Brugia malayi EGF-like domain containing protein 0.0077 0.0288 0.0288
Onchocerca volvulus Chorion peroxidase homolog 0.0556 0.5285 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0396 0.3614 0.5
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0102 0.0543 0.0263
Schistosoma mansoni hypothetical protein 0.0077 0.0288 0.0544
Onchocerca volvulus Peroxidase homolog 0.0556 0.5285 1
Loa Loa (eye worm) animal heme peroxidase 0.0556 0.5285 0.5146
Brugia malayi Delta serrate ligand family protein 0.0077 0.0288 0.0288
Brugia malayi EGF-like domain containing protein 0.0077 0.0288 0.0288
Brugia malayi Animal haem peroxidase family protein 0.0556 0.5285 0.5285
Echinococcus granulosus neuropeptide s receptor 0.0478 0.4464 0.8356
Echinococcus granulosus peroxidasin 0.0556 0.5285 1
Schistosoma mansoni hypothetical protein 0.0077 0.0288 0.0544
Brugia malayi Animal haem peroxidase family protein 0.0556 0.5285 0.5285
Schistosoma mansoni hypothetical protein 0.0077 0.0288 0.0544
Schistosoma mansoni cell polarity protein 0.0077 0.0288 0.0544
Brugia malayi Blistered cuticle protein 3 0.0556 0.5285 0.5285
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0077 0.0288 0.0288
Schistosoma mansoni hypothetical protein 0.0077 0.0288 0.0544
Schistosoma mansoni slit 0.0077 0.0288 0.0544
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Schistosoma mansoni hypothetical protein 0.0077 0.0288 0.0544
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0102 0.0543 0.0263
Schistosoma mansoni notch 0.0077 0.0288 0.0544
Schistosoma mansoni septate junction protein 0.0077 0.0288 0.0544
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1008 1 0.5
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0102 0.0543 0.0511
Onchocerca volvulus 0.0556 0.5285 1
Entamoeba histolytica protein kinase, putative 0.0102 0.0543 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0478 0.4464 0.8356
Brugia malayi Cadherin domain containing protein 0.0077 0.0288 0.0288
Brugia malayi EGF-like domain containing protein 0.0077 0.0288 0.0288
Trichomonas vaginalis AGC family protein kinase 0.0102 0.0543 0.5
Onchocerca volvulus Dual oxidase homolog 0.0556 0.5285 1
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0102 0.0543 0.0511
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0077 0.0288 0.0544
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Brugia malayi Peroxidasin 0.0556 0.5285 0.5285
Onchocerca volvulus Peroxidasin homolog 0.0556 0.5285 1
Schistosoma mansoni hypothetical protein 0.0077 0.0288 0.0544
Echinococcus multilocularis neuropeptide receptor A26 0.0478 0.4464 0.8356
Brugia malayi GCC2 and GCC3 family protein 0.0077 0.0288 0.0288
Loa Loa (eye worm) animal heme peroxidase 0.0556 0.5285 0.5146
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0543 0.1027
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Loa Loa (eye worm) hypothetical protein 0.0167 0.1224 0.0964
Brugia malayi EGF-like domain containing protein 0.0077 0.0288 0.0288
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Onchocerca volvulus Peroxidase homolog 0.0556 0.5285 1
Brugia malayi EGF-like domain containing protein 0.0077 0.0288 0.0288
Onchocerca volvulus Peroxidasin homolog 0.0556 0.5285 1
Brugia malayi phosphoinositide-dependent protein kinase I 0.0102 0.0543 0.0543
Schistosoma mansoni notch 0.0077 0.0288 0.0544
Echinococcus granulosus neuropeptide receptor A26 0.0478 0.4464 0.8356
Brugia malayi hypothetical protein 0.0556 0.5285 0.5285
Onchocerca volvulus 0.0556 0.5285 1
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Brugia malayi hypoxia-induced factor 1 0.0154 0.1089 0.1089
Loa Loa (eye worm) animal heme peroxidase 0.0556 0.5285 0.5146
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Brugia malayi EGF-like domain containing protein 0.0077 0.0288 0.0288
Giardia lamblia High cysteine protein 0.0077 0.0288 0.5
Brugia malayi EGF-like domain containing protein 0.0077 0.0288 0.0288
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Schistosoma mansoni notch 0.0077 0.0288 0.0544
Loa Loa (eye worm) hypothetical protein 0.0556 0.5285 0.5146
Loa Loa (eye worm) animal heme peroxidase 0.0556 0.5285 0.5146
Loa Loa (eye worm) hypoxia-induced factor 1 0.0154 0.1089 0.0825
Onchocerca volvulus 0.0556 0.5285 1
Brugia malayi Calcium binding EGF domain containing protein 0.0077 0.0288 0.0288

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2000 nM Inhibition of MCD in mouse hepatocytes by whole cell assay ChEMBL. 20832306
IC50 (binding) = 14 nM Inhibition of human MCD ChEMBL. 20832306

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

1 literature reference was collected for this gene.

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