Detailed information for compound 1251071

Basic information

Technical information
  • TDR Targets ID: 1251071
  • Name: (3-fluorophenyl)-[3-(4-phenylphenyl)-3,9-diaz aspiro[5.5]undecan-9-yl]methanone
  • MW: 428.541 | Formula: C28H29FN2O
  • H donors: 0 H acceptors: 1 LogP: 6.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C(=O)N1CCC2(CC1)CCN(CC2)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C28H29FN2O/c29-25-8-4-7-24(21-25)27(32)31-19-15-28(16-20-31)13-17-30(18-14-28)26-11-9-23(10-12-26)22-5-2-1-3-6-22/h1-12,21H,13-20H2
  • InChiKey: QSPQWMNYADXAEY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00011757
  • PCOP-606834

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis 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
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family 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
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 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 Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein 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
Cryptosporidium hominis ubiquitin specific protease 66 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) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum expressed 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
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 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
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
Trichomonas vaginalis conserved hypothetical 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
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing 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
Leishmania major cytochrome p450-like 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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis ubiquitin specific protease 41 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
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 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
Leishmania mexicana cytochrome p450-like protein 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
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani 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
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein 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
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus ubiquitin specific protease 41 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
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
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 Basic leucine zipper bZIP transcription 0.0072 0.2275 0.505
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.1266 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1496 0.1496
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.1266 0.2589
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4305 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.1266 0.2589
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.002 0.0337 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0337 0.0337
Schistosoma mansoni topbp1 0.002 0.0337 0.0323
Loa Loa (eye worm) hypothetical protein 0.002 0.0337 0.0337
Brugia malayi hypothetical protein 0.0072 0.2275 0.2114
Trypanosoma cruzi hypothetical protein, conserved 0.002 0.0337 0.0205
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1496 0.1318
Schistosoma mansoni hypothetical protein 0.0072 0.2275 0.505
Loa Loa (eye worm) hypothetical protein 0.002 0.0337 0.0337
Entamoeba histolytica hypothetical protein 0.0072 0.2275 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0318 0.0318
Brugia malayi RNA binding protein 0.0126 0.4305 0.4187
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1266 1
Brugia malayi Cytochrome P450 family protein 0.0019 0.0318 0.0115
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.1266 0.2589
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.002 0.0337 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4305 1
Echinococcus granulosus replication factor c subunit 1 0.002 0.0337 0.0323
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1496 0.1318
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0205 0.0205
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4305 1
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0318 0.0318
Chlamydia trachomatis DNA ligase 0.002 0.0337 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Loa Loa (eye worm) RNA binding protein 0.0126 0.4305 0.4305
Entamoeba histolytica hypothetical protein 0.0072 0.2275 1
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.002 0.0337 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1266 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.1266 0.1084
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.002 0.0337 0.5
Brugia malayi Cytochrome P450 family protein 0.0019 0.0318 0.0115
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.4305 0.4305
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.2275 0.505
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.1266 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0318 0.0318
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.1266 0.4794
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.1266 0.2589
Echinococcus multilocularis replication factor c subunit 1 0.002 0.0337 0.0323
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.002 0.0337 0.0135
Loa Loa (eye worm) hypothetical protein 0.0051 0.1496 0.1496
Echinococcus multilocularis tar DNA binding protein 0.0126 0.4305 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0337 0.0337
Brugia malayi topoisomerase 0.002 0.0337 0.0135
Loa Loa (eye worm) hypothetical protein 0.0016 0.0205 0.0205
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.1266 0.2589
Plasmodium vivax replication factor C subunit 1, putative 0.002 0.0337 0.5
Brugia malayi hypothetical protein 0.002 0.0337 0.0135
Toxoplasma gondii ATPase, AAA family protein 0.002 0.0337 0.5
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.1266 0.2589
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0898 0.0708
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.4305 0.4187
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.1266 0.2589
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4305 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.1266 1
Echinococcus multilocularis nibrin 0.002 0.0337 0.0323
Schistosoma mansoni DNA ligase IV 0.002 0.0337 0.0323
Onchocerca volvulus 0.002 0.0337 0.5
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.002 0.0337 0.0205
Loa Loa (eye worm) hypothetical protein 0.0045 0.1266 0.1266
Schistosoma mansoni topbp1 0.002 0.0337 0.0323
Entamoeba histolytica hypothetical protein 0.0072 0.2275 1
Schistosoma mansoni chromosome transmission fidelity factor 0.002 0.0337 0.0323
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.1266 0.2589
Trypanosoma cruzi FHA domain containing protein, putative 0.002 0.0337 0.0205
Echinococcus granulosus tar DNA binding protein 0.0126 0.4305 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0337 0.0337
Brugia malayi hypothetical protein 0.002 0.0337 0.0135
Loa Loa (eye worm) TAR-binding protein 0.0126 0.4305 0.4305
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.2275 0.505
Treponema pallidum DNA ligase (lig) 0.002 0.0337 0.5
Echinococcus granulosus nibrin 0.002 0.0337 0.0323
Brugia malayi Pax transcription activation domain interacting protein 0.002 0.0337 0.0135
Brugia malayi DKFZp564C0469 protein 0.002 0.0337 0.0135
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.1266 1
Entamoeba histolytica hypothetical protein 0.0072 0.2275 1
Brugia malayi TAR-binding protein 0.0126 0.4305 0.4187
Schistosoma mansoni hypothetical protein 0.0035 0.0898 0.1691
Plasmodium falciparum replication factor C subunit 1, putative 0.002 0.0337 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.002 0.0337 0.0337
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.002 0.0337 0.0205
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.1266 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.1266 1
Trypanosoma cruzi hypothetical protein, conserved 0.002 0.0337 0.0205
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4305 1

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) = 10 uM 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 (ADMET) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 12.5893 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
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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