Detailed information for compound 1456278

Basic information

Technical information
  • TDR Targets ID: 1456278
  • Name: 4-[[9-(3,5-dimethyl1,2-oxazole-4-carbonyl)-3, 9-diazaspiro[5.5]undecan-3-yl]methyl]benzonit rile
  • MW: 392.494 | Formula: C23H28N4O2
  • H donors: 0 H acceptors: 3 LogP: 2.97 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)CN1CCC2(CC1)CCN(CC2)C(=O)c1c(C)noc1C
  • InChi: 1S/C23H28N4O2/c1-17-21(18(2)29-25-17)22(28)27-13-9-23(10-14-27)7-11-26(12-8-23)16-20-5-3-19(15-24)4-6-20/h3-6H,7-14,16H2,1-2H3
  • InChiKey: SFUYMRFDNXQMNV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[9-(3,5-dimethylisoxazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile
  • 4-[[9-[(3,5-dimethyl-4-isoxazolyl)-oxomethyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile
  • 4-[[9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile
  • NCGC00011931
  • PCOP-659304

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0058 0.0058
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1087 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0192 0.6531 1
Schistosoma mansoni single-minded 0.0059 0.1609 0.3677
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0061 0.0061
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0061 0.0061
Brugia malayi latrophilin 2 splice variant baaae 0.0107 0.3381 0.3355
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.1087 0.1087
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1087 1
Brugia malayi Latrophilin receptor protein 2 0.0049 0.1261 0.1227
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.1087 0.1087
Loa Loa (eye worm) hypothetical protein 0.0049 0.1261 0.1261
Loa Loa (eye worm) hypothetical protein 0.0192 0.6531 0.6531
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0156 0.5207 0.5207
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.1261 0.1261
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.1087 0.1087
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.1087 0.2441
Brugia malayi bHLH-PAS transcription factor 0.0043 0.1044 0.1009
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.1044 0.1044
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4275 1
Brugia malayi MH2 domain containing protein 0.0247 0.8575 0.857
Mycobacterium ulcerans putative regulatory protein 0.0043 0.1044 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.1087 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.6727 0.6727
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0061 0.0557
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.1087 0.1053
Schistosoma mansoni survival motor neuron protein 0.0058 0.159 0.3633
Echinococcus granulosus single minded 2 0.0043 0.1044 0.1044
Leishmania major hypothetical protein, conserved 0.0025 0.037 0.3406
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4275 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0107 0.3381 0.3381
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.1087 0.1087
Schistosoma mansoni hypothetical protein 0.0049 0.1261 0.2854
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0061 0.0061
Onchocerca volvulus 0.0043 0.1044 0.1598
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.1087 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.1609 0.3677
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0156 0.5207 0.5188
Brugia malayi MH2 domain containing protein 0.0017 0.0058 0.0019
Schistosoma mansoni hypothetical protein 0.0107 0.3381 0.7879
Loa Loa (eye worm) MH2 domain-containing protein 0.0247 0.8575 0.8575
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.1261 0.1261
Echinococcus multilocularis GPCR, family 2 0.0049 0.1261 0.1261
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.037 0.3406
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.1087 0.1087
Loa Loa (eye worm) hypothetical protein 0.0025 0.037 0.037
Loa Loa (eye worm) TAR-binding protein 0.0131 0.4275 0.4275
Brugia malayi MH2 domain containing protein 0.0017 0.0058 0.0019
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0058 0.0058
Brugia malayi MH1 domain containing protein 0.0017 0.0058 0.0019
Schistosoma mansoni hypothetical protein 0.0049 0.1261 0.2854
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.037 1
Brugia malayi RNA binding protein 0.0131 0.4275 0.4253
Brugia malayi hypoxia-induced factor 1 0.0182 0.6162 0.6147
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0058 0.0058
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.1087 0.1087
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0061 0.0022
Echinococcus granulosus Smad4 0.0017 0.0058 0.0058
Schistosoma mansoni hypothetical protein 0.0049 0.1261 0.2854
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0015 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.1261 0.1261
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.1261 0.1227
Brugia malayi Smad1 0.0017 0.0058 0.0019
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.037 1
Onchocerca volvulus 0.0058 0.159 0.2435
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0061 0.0006
Brugia malayi N-terminal motif family protein 0.0192 0.6531 0.6517
Brugia malayi Calcitonin receptor-like protein seb-1 0.0156 0.5207 0.5188
Echinococcus granulosus smad 0.0017 0.0058 0.0058
Brugia malayi hypothetical protein 0.0025 0.037 0.0333
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.1087 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.1261 0.1261
Mycobacterium leprae Possible regulatory protein 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.159 0.3633
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.1087 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0061 0.0557
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4275 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0061 0.0061
Loa Loa (eye worm) transcription factor SMAD2 0.0247 0.8575 0.8575
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0061 0.0061
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0061 0.0061
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1087 0.1087
Echinococcus multilocularis Smad4 0.0017 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.037 1
Brugia malayi MH1 domain containing protein 0.0017 0.0058 0.0019
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.4275 0.4275
Loa Loa (eye worm) Smad1 0.0017 0.0058 0.0058
Echinococcus multilocularis smad 0.0017 0.0058 0.0058
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1087 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.1087 1
Echinococcus granulosus tar DNA binding protein 0.0131 0.4275 0.4275
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.037 1
Leishmania major protein kinase, putative 0.0019 0.0153 0.1409
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.159 0.1557
Brugia malayi hypothetical protein 0.0197 0.6727 0.6714
Schistosoma mansoni hypothetical protein 0.0049 0.1261 0.2854
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4275 1
Brugia malayi TAR-binding protein 0.0131 0.4275 0.4253
Brugia malayi isocitrate dehydrogenase 0.0017 0.0061 0.0022
Loa Loa (eye worm) RNA binding protein 0.0131 0.4275 0.4275
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0058 0.0058
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.1087 0.2441
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0061 0.0061
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.4275 0.4253
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0061 0.5
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.1087 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.037 0.3017
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.1261 0.1261
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.037 0.3406
Echinococcus granulosus GPCR family 2 0.0049 0.1261 0.1261
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.6162 0.6162
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0058 0.0058
Echinococcus multilocularis tar DNA binding protein 0.0131 0.4275 0.4275
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4275 1
Brugia malayi PAS domain containing protein 0.0059 0.1609 0.1576
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0061 0.0557
Loa Loa (eye worm) hypothetical protein 0.0156 0.5207 0.5207

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 0.0251 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 0.0251 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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