Detailed information for compound 1295529

Basic information

Technical information
  • TDR Targets ID: 1295529
  • Name: 5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophe nyl)-1,3-oxazole-4-carbonitrile
  • MW: 299.343 | Formula: C17H18FN3O
  • H donors: 0 H acceptors: 2 LogP: 4.33 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1nc(oc1N1CC(C)CC(C1)C)c1ccccc1F
  • InChi: 1S/C17H18FN3O/c1-11-7-12(2)10-21(9-11)17-15(8-19)20-16(22-17)13-5-3-4-6-14(13)18/h3-6,11-12H,7,9-10H2,1-2H3
  • InChiKey: LOVLULPFVJNBSO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(3,5-dimethyl-1-piperidyl)-2-(2-fluorophenyl)oxazole-4-carbonitrile
  • 5-(3,5-dimethyl-1-piperidinyl)-2-(2-fluorophenyl)-4-oxazolecarbonitrile
  • STOCK3S-39820

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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
Brugia malayi Muscleblind-like protein 0.0149 0.0964 0.2035
Trypanosoma cruzi polo-like protein kinase, putative 0.0496 0.4739 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0496 0.4739 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.018 0.0379
Mycobacterium ulcerans lipase LipD 0.0077 0.018 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0496 0.4739 1
Mycobacterium ulcerans beta-lactamase 0.0077 0.018 0.5
Mycobacterium leprae Probable lipase LipE 0.0077 0.018 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0077 0.018 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.018 0.0041
Trichomonas vaginalis CAMK family protein kinase 0.0496 0.4739 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0496 0.4739 1
Trichomonas vaginalis CAMK family protein kinase 0.0496 0.4739 1
Schistosoma mansoni kinase 0.0252 0.2086 0.4206
Trichomonas vaginalis CAMK family protein kinase 0.0496 0.4739 1
Echinococcus multilocularis muscleblind protein 1 0.0149 0.0964 0.0817
Trichomonas vaginalis CAMK family protein kinase 0.0245 0.2015 0.4026
Brugia malayi beta-lactamase family protein 0.0077 0.018 0.0379
Schistosoma mansoni hypothetical protein 0.0169 0.1182 0.223
Toxoplasma gondii ABC1 family protein 0.0077 0.018 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0496 0.4739 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0496 0.4739 1
Brugia malayi hypothetical protein 0.0075 0.0161 0.0339
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.018 0.0379
Echinococcus multilocularis p2X purinoceptor 4 0.0126 0.0713 0.0561
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.018 0.0041
Schistosoma mansoni serine/threonine protein kinase 0.0496 0.4739 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0496 0.4739 1
Trichomonas vaginalis CAMK family protein kinase 0.0245 0.2015 0.4026
Echinococcus granulosus p2X purinoceptor 4 0.0126 0.0713 0.1206
Echinococcus granulosus muscleblind protein 0.0149 0.0964 0.1755
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.018 0.0041
Loa Loa (eye worm) hypothetical protein 0.0077 0.018 0.0379
Brugia malayi beta-lactamase family protein 0.0077 0.018 0.0379
Loa Loa (eye worm) beta-lactamase 0.0077 0.018 0.0379
Echinococcus multilocularis geminin 0.0169 0.1182 0.1038
Echinococcus granulosus geminin 0.0169 0.1182 0.223
Echinococcus multilocularis p2X purinoceptor 4 0.0126 0.0713 0.0561
Loa Loa (eye worm) hypothetical protein 0.0149 0.0964 0.2035
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0496 0.4739 1
Giardia lamblia Kinase, PLK 0.0496 0.4739 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0126 0.0713 0.0561
Trypanosoma brucei polo-like protein kinase 0.0496 0.4739 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.018 0.0379
Brugia malayi beta-lactamase 0.0077 0.018 0.0379
Mycobacterium ulcerans hypothetical protein 0.0077 0.018 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0496 0.4739 1
Echinococcus multilocularis muscleblind protein 0.0149 0.0964 0.0817
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.018 0.0379
Entamoeba histolytica serine/threonine protein kinase, putative 0.0496 0.4739 1
Trichomonas vaginalis CAMK family protein kinase 0.0496 0.4739 1
Echinococcus granulosus p2X purinoceptor 4 0.0126 0.0713 0.1206
Loa Loa (eye worm) hypothetical protein 0.0077 0.018 0.0379
Schistosoma mansoni hypothetical protein 0.0169 0.1182 0.223
Echinococcus granulosus p2X purinoceptor 4 0.0126 0.0713 0.1206
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.018 0.0019
Loa Loa (eye worm) hypothetical protein 0.0077 0.018 0.0379
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0496 0.4739 1
Plasmodium vivax hypothetical protein, conserved 0.0077 0.018 0.5
Schistosoma mansoni P2X receptor subunit 0.0126 0.0713 0.1206
Mycobacterium leprae conserved hypothetical protein 0.0077 0.018 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0496 0.4739 0.4653
Schistosoma mansoni P2X receptor subunit 0.0126 0.0713 0.1206
Schistosoma mansoni P2X receptor subunit 0.0126 0.0713 0.1206
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0077 0.018 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.018 0.0379
Mycobacterium tuberculosis Possible penicillin-binding protein 0.049 0.4679 1
Schistosoma mansoni P2X receptor subunit 0.0126 0.0713 0.1206
Loa Loa (eye worm) hypothetical protein 0.0149 0.0964 0.2035

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.609 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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