Detailed information for compound 1427665

Basic information

Technical information
  • TDR Targets ID: 1427665
  • Name: N-(3-fluorophenyl)-3-(4-methoxybenzoyl)-3,9-d iazaspiro[5.5]undecane-9-carboxamide
  • MW: 425.496 | Formula: C24H28FN3O3
  • H donors: 1 H acceptors: 2 LogP: 3.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)N1CCC2(CC1)CCN(CC2)C(=O)Nc1cccc(c1)F
  • InChi: 1S/C24H28FN3O3/c1-31-21-7-5-18(6-8-21)22(29)27-13-9-24(10-14-27)11-15-28(16-12-24)23(30)26-20-4-2-3-19(25)17-20/h2-8,17H,9-16H2,1H3,(H,26,30)
  • InChiKey: MJZPAEAHIFSCDM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-fluorophenyl)-3-[(4-methoxyphenyl)-oxomethyl]-3,9-diazaspiro[5.5]undecane-9-carboxamide
  • N-(3-fluorophenyl)-3-(4-methoxyphenyl)carbonyl-3,9-diazaspiro[5.5]undecane-9-carboxamide
  • NCGC00010924
  • PCOP-307849

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum hypothetical 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
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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein 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
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed 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
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold 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
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 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
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing 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
Echinococcus granulosus ubiquitin specific protease 41 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
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Nicastrin precursor, putative 0.0398 0.0601 0.4829
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0817 0.1244 0.3096
Brugia malayi hypothetical protein 0.0398 0.0601 0.0601
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0058 0.0058
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0049 0.0049
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0102 0.0102
Brugia malayi hypothetical protein 0.0286 0.0429 0.0429
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0817 0.1244 1
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0005 0.0005
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0044 0.0044
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0041 0.0327
Echinococcus granulosus Nicastrin 0.0398 0.0601 0.0601
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0058 0.0463
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0102 0.0371
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.0419 0.0419
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0058 0.0058
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0817 0.1244 0.3096
Toxoplasma gondii hypothetical protein 0.0231 0.0344 0.7397
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0767 0.1167 0.1167
Echinococcus granulosus presenilin 0.0817 0.1244 0.1244
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.0058 0.0058
Trypanosoma cruzi Nicastrin, putative 0.0146 0.0214 0.0408
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0058 0.0463
Trichomonas vaginalis Nicastrin precursor, putative 0.0398 0.0601 0.4829
Brugia malayi follicle stimulating hormone receptor 0.028 0.0419 0.0419
Echinococcus multilocularis presenilin enhancer 2 0.0767 0.1167 0.1167
Echinococcus granulosus presenilin enhancer 2 0.0767 0.1167 0.1167
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0044 0.0044
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0005 0.0005
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0058 0.0058
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0102 0.5
Loa Loa (eye worm) presenilin spe-4 0.0286 0.0429 0.0429
Brugia malayi hypothetical protein 0.0286 0.0429 0.0429
Echinococcus multilocularis gamma secretase subunit aph 1 0.652 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0102 0.0102
Trypanosoma cruzi Aph-1 protein, putative 0.254 0.389 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0037 0.0037
Brugia malayi Presenilin spe-4 0.0286 0.0429 0.0429
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0102 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0058 0.0058
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0102 0.0102
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0058 0.0463
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0817 0.1244 1
Trypanosoma brucei Nicastrin, putative 0.0146 0.0214 0.0408
Trypanosoma brucei Aph-1 protein, putative 0.254 0.389 1
Echinococcus multilocularis Nicastrin 0.0398 0.0601 0.0601
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0817 0.1244 0.3096
Echinococcus granulosus nicalin 0.0146 0.0214 0.0214
Trypanosoma cruzi Nicastrin, putative 0.0146 0.0214 0.0408
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0102 0.5
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0058 0.0058
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0041 0.0327
Brugia malayi Presenilin spe-4 0.0286 0.0429 0.0429
Echinococcus multilocularis nicalin 0.0146 0.0214 0.0214
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0044 0.0044
Toxoplasma gondii hypothetical protein 0.0286 0.0429 1
Brugia malayi gamma-secretase subunit pen-2 0.0767 0.1167 0.1167
Echinococcus granulosus potassium voltage gated channel subfamily H 0.001 0.0005 0.0005
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.0058 0.0058
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.001 0.0005 0.0005
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0817 0.1244 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0044 0.0044
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0817 0.1244 1
Echinococcus multilocularis Nicastrin 0.0398 0.0601 0.0601
Loa Loa (eye worm) hypothetical protein 0.0045 0.0058 0.0058
Brugia malayi Presenilin-like protein At2g29900 0.0286 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.001 0.0005 0.0005
Brugia malayi hypothetical protein 0.0286 0.0429 0.0429
Echinococcus multilocularis voltage gated potassium channel 0.001 0.0005 0.0005
Leishmania major hypothetical protein, conserved 0.0231 0.0344 0.2409
Trypanosoma cruzi Aph-1 protein, putative 0.254 0.389 1
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0049 0.0049
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0231 0.0344 0.0746
Loa Loa (eye worm) hypothetical protein 0.0398 0.0601 0.0601
Brugia malayi Presenilin spe-4 0.0286 0.0429 0.0429
Echinococcus granulosus voltage gated potassium channel 0.001 0.0005 0.0005
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.652 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.001 0.0005 0.0005
Brugia malayi hypothetical protein 0.0398 0.0601 0.0601
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.0058 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0102 0.5
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.0058 0.0058
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.0058 0.0058
Schistosoma mansoni gamma-secretase subunit aph-1 0.652 1 1
Echinococcus granulosus gamma secretase subunit aph 1 0.652 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0102 0.0102
Echinococcus multilocularis presenilin 0.0817 0.1244 0.1244
Schistosoma mansoni hypothetical protein 0.0398 0.0601 0.0601
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0817 0.1244 0.1244
Entamoeba histolytica presenilin 1 peptidase, putative 0.0817 0.1244 1
Brugia malayi Presenilin family protein 0.0817 0.1244 0.1244
Entamoeba histolytica hypothetical protein 0.0146 0.0214 0.1316

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-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-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-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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