Detailed information for compound 414662

Basic information

Technical information
  • TDR Targets ID: 414662
  • Name: N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thia zol-5-yl]-1,2-oxazol-5-yl]ethyl]acetamide
  • MW: 387.453 | Formula: C19H21N3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC(c1onc(c1)c1cnc(s1)Oc1ccc(cc1)OC(C)C)C
  • InChi: 1S/C19H21N3O4S/c1-11(2)24-14-5-7-15(8-6-14)25-19-20-10-18(27-19)16-9-17(26-22-16)12(3)21-13(4)23/h5-12H,1-4H3,(H,21,23)
  • InChiKey: VKUWGEGVBYLQIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[1-[3-[2-(4-isopropoxyphenoxy)thiazol-5-yl]isoxazol-5-yl]ethyl]acetamide
  • N-[1-[3-[2-(4-isopropoxyphenoxy)-5-thiazolyl]-5-isoxazolyl]ethyl]acetamide
  • N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acetyl-CoA carboxylase alpha Starlite/ChEMBL References
Homo sapiens acetyl-CoA carboxylase beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Brugia malayi Carboxyl transferase domain containing protein Get druggable targets OG5_127493 All targets in OG5_127493
Cryptosporidium hominis acetyl-CoA carboxylase 2 Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania infantum acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium yoelii acetyl-CoA carboxylase 1 precursor-related Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Echinococcus granulosus acetyl coenzyme A carboxylase 1 Get druggable targets OG5_127493 All targets in OG5_127493
Loa Loa (eye worm) carboxyl transferase domain-containing protein Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum ko:K01946 biotin carboxylase [EC6.3.4.14], putative Get druggable targets OG5_127493 All targets in OG5_127493
Toxoplasma gondii acetyl-coA carboxylase ACC2 Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma brucei gambiense acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania donovani acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium berghei biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium knowlesi biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma cruzi acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma mansoni acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum ko:K01961 acetyl-CoA carboxylase [EC6.4.1.2], putative Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma brucei acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania mexicana acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Toxoplasma gondii acetyl-CoA carboxylase ACC1 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum Acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania braziliensis acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Candida albicans acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania major acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Cryptosporidium parvum acetyl-CoA carboxylase like biotin dependent carboxylase involved in fatty acid biosynthesis Get druggable targets OG5_127493 All targets in OG5_127493
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 pyruvate carboxylase 0.0077 0.2385 0.2385
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0203 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0077 0.2385 0.2385
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0203 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.6601 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0038 0 0.5
Echinococcus granulosus proteasome prosome macropain 0.0081 0.2631 0.2631
Chlamydia trachomatis biotin carboxylase 0.007 0.1954 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0081 0.2631 0.2631
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0077 0.2385 0.4488
Echinococcus multilocularis transient receptor potential cation channel 0.0041 0.0174 0.0174
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0081 0.2631 0.2631
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0077 0.2385 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0081 0.2631 0.2749
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0038 0 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0041 0.0174 0.0174
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0077 0.2385 0.2385
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0077 0.2385 0.4488
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0077 0.2385 0.2385
Leishmania major carboxylase, putative 0.0077 0.2385 0.2385
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0203 1 1
Mycobacterium ulcerans proteasome PrcB 0.0081 0.2631 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0081 0.2631 1
Trypanosoma brucei unspecified product 0.0051 0.078 0.078
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0077 0.2385 0.2385
Brugia malayi Proteasome A-type and B-type family protein 0.0081 0.2631 0.2749
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0081 0.2631 0.5
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0081 0.2631 0.2631
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0081 0.2631 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0077 0.2385 0.2385
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0077 0.2385 0.2385
Echinococcus granulosus transient receptor potential cation channel 0.0041 0.0174 0.0174
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0196 0.9569 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0041 0.0174 0.0174
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0081 0.2631 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0081 0.2631 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0203 1 1
Toxoplasma gondii pyruvate carboxylase 0.0077 0.2385 0.2385
Onchocerca volvulus 0.0038 0 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.6601 1
Echinococcus multilocularis transient receptor potential cation channel 0.0041 0.0174 0.0174
Leishmania major acetyl-CoA carboxylase, putative 0.0203 1 1
Schistosoma mansoni transient receptor potential channel 0.0041 0.0174 0.0174
Schistosoma mansoni acetyl-CoA carboxylase 0.0203 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0081 0.2631 0.495
Brugia malayi olfactory channel protein osm-9 0.0041 0.0174 0.0182
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0081 0.2631 0.495
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0077 0.2385 0.2385
Loa Loa (eye worm) hypothetical protein 0.0041 0.0174 0.0182
Toxoplasma gondii proteasome subunit beta type, putative 0.0081 0.2631 0.2631
Trypanosoma cruzi acetyl-CoA carboxylase 0.0126 0.5315 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0081 0.2631 0.2631
Brugia malayi Carboxyl transferase domain containing protein 0.0196 0.9569 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Seizure activity in iv dosed anesthetized rat ChEMBL. 17298049
AUC (ADMET) = 13.5 ug/hr.ml AUC in rat at 5 mg/kg, po ChEMBL. 17298049
BPR (ADMET) = 0.54 Ratio of drug level in rat brain against plasma ChEMBL. 17298049
CL (ADMET) = 0.2 L/hr.Kg Plasma clearance in rat at 5 mg/kg ChEMBL. 17298049
Cmax (ADMET) = 1.2 ug ml-1 Cmax in rat at 5 mg/kg ChEMBL. 17298049
Cp (ADMET) = 80 ug ml-1 Plasma concentration iv dosed inactin-anesthetized Sprague-Dawley rat ChEMBL. 17298049
F (ADMET) = 61 % Bioavailability in rat at 5 mg/kg ChEMBL. 17298049
IC50 (binding) = 0.008 uM Inhibition of human recombinant ACC2 expressed in SF9 cells ChEMBL. 17298049
IC50 (binding) = 0.008 uM Inhibition of human recombinant ACC2 expressed in SF9 cells ChEMBL. 17298049
IC50 (binding) = 0.093 uM Inhibition of human recombinant ACC1 expressed in HEK293 cells ChEMBL. 17298049
IC50 (binding) = 0.093 uM Inhibition of human recombinant ACC1 expressed in HEK293 cells ChEMBL. 17298049
t1/2 (ADMET) = 4.4 hr Half life in rat at 5 mg/kg, po ChEMBL. 17298049
Tmax (ADMET) = 4.3 hr Tmax in rat at 5 mg/kg ChEMBL. 17298049
Vss (ADMET) = 1.4 L/Kg Volume of distribution of steady state in rat at 5 mg/kg ChEMBL. 17298049

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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