Detailed information for compound 1269478

Basic information

Technical information
  • TDR Targets ID: 1269478
  • Name: 7-(3-fluorobenzoyl)-N-(3-fluorophenyl)-2,7-di azaspiro[3.5]nonane-2-carboxamide
  • MW: 385.407 | Formula: C21H21F2N3O2
  • H donors: 1 H acceptors: 2 LogP: 2.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)NC(=O)N1CC2(C1)CCN(CC2)C(=O)c1cccc(c1)F
  • InChi: 1S/C21H21F2N3O2/c22-16-4-1-3-15(11-16)19(27)25-9-7-21(8-10-25)13-26(14-21)20(28)24-18-6-2-5-17(23)12-18/h1-6,11-12H,7-10,13-14H2,(H,24,28)
  • InChiKey: BABWOFNPXLNYFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-fluorophenyl)-7-[(3-fluorophenyl)-oxomethyl]-2,7-diazaspiro[3.5]nonane-2-carboxamide
  • N-(3-fluorophenyl)-7-(3-fluorophenyl)carbonyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
  • NCGC00010883
  • PCOP-294049

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis ubiquitin specific protease 66 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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein 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
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
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative 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
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, 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
Schistosoma japonicum expressed protein 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans ubiquitin-specific protease 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
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, 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
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, 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
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
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
Echinococcus granulosus ubiquitin specific protease 41 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 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0038 0.1337 0.1191
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.2346 0.3452
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.1694 0.2492
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.1694 1
Echinococcus multilocularis geminin 0.0191 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.2346 0.3452
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.1694 0.1554
Loa Loa (eye worm) hypothetical protein 0.0056 0.2346 0.3452
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.1694 0.5
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0041 0.1466 0.1323
Loa Loa (eye worm) hypothetical protein 0.0018 0.0165 0.0243
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0165 0.0243
Schistosoma mansoni hypothetical protein 0.0191 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1694 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.1694 0.1554
Echinococcus granulosus TRP transient receptor potential channel 0.0041 0.1466 0.1323
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.2346 0.3452
Schistosoma mansoni transient receptor potential channel 0.0109 0.5367 0.529
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.1694 0.1554
Echinococcus multilocularis short transient receptor potential channel 6 0.0072 0.3264 0.3151
Brugia malayi Transient-receptor-potential like protein 0.0041 0.1466 0.2157
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1694 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.6796 1
Brugia malayi hypothetical protein 0.0041 0.1458 0.2146
Echinococcus multilocularis short transient receptor potential channel 6 0.0072 0.3264 0.3151
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.1694 0.5
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.1694 0.1554
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0165 0.0243
Echinococcus granulosus short transient receptor potential channel 6 0.0072 0.3264 0.3151
Echinococcus granulosus transient receptor potential gamma protein 0.0109 0.5367 0.529
Echinococcus multilocularis transient receptor potential ion channel A 0.0106 0.516 0.5079
Schistosoma mansoni hypothetical protein 0.0041 0.1458 0.1315
Schistosoma mansoni hypothetical protein 0.0191 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1337 0.1967
Loa Loa (eye worm) hypothetical protein 0.0109 0.5367 0.7898
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.6796 1
Brugia malayi MH2 domain containing protein 0.0134 0.6796 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.1458 0.1315
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0165 0.0243
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.1694 0.1554
Loa Loa (eye worm) hypothetical protein 0.0038 0.1337 0.1967
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.1694 0.1554
Echinococcus granulosus transient receptor potential ion channel A 0.0106 0.516 0.5079
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.1694 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0072 0.3264 0.3151
Loa Loa (eye worm) hypothetical protein 0.0041 0.1466 0.2157
Loa Loa (eye worm) hypothetical protein 0.0045 0.1694 0.2492
Schistosoma mansoni transient receptor potential channel 0.0072 0.3264 0.3151
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.1458 0.1315
Schistosoma mansoni transient receptor potential channel 4 0.0109 0.5367 0.529
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.1694 1
Schistosoma mansoni transient receptor potential channel 0.0072 0.3264 0.3151
Loa Loa (eye worm) hypothetical protein 0.0037 0.1259 0.1852
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1694 1
Echinococcus multilocularis transient receptor potential gamma protein 0.0109 0.5367 0.529
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.1694 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.1694 0.1554
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.1458 0.1315
Loa Loa (eye worm) hypothetical protein 0.0069 0.3057 0.4498
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.1694 0.1554

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-cyp1a2 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-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
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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