Detailed information for compound 1377926

Basic information

Technical information
  • TDR Targets ID: 1377926
  • Name: methyl (5S)-3-(propan-2-ylcarbamoyl)-3,9-diaz aspiro[4.5]decane-9-carboxylate
  • MW: 283.367 | Formula: C14H25N3O3
  • H donors: 1 H acceptors: 2 LogP: 0.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N1CCC[C@]2(C1)CCN(C2)C(=O)NC(C)C
  • InChi: 1S/C14H25N3O3/c1-11(2)15-12(18)16-8-6-14(9-16)5-4-7-17(10-14)13(19)20-3/h11H,4-10H2,1-3H3,(H,15,18)/t14-/m0/s1
  • InChiKey: BTOUQIUGRGVIOM-AWEZNQCLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl (5S)-3-(isopropylcarbamoyl)-3,9-diazaspiro[4.5]decane-9-carboxylate
  • (5S)-3-[(isopropylamino)-oxomethyl]-3,9-diazaspiro[4.5]decane-9-carboxylic acid methyl ester
  • (5S)-3-(isopropylcarbamoyl)-3,9-diazaspiro[4.5]decane-9-carboxylic acid methyl ester
  • NCGC00012285
  • PCOP-780823

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi ribonuclease H1, putative 0.0025 0 0.5
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0025 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0065 0.407 0.3431
Echinococcus multilocularis tar DNA binding protein 0.0065 0.407 1
Treponema pallidum ribonuclease H (rnhA) 0.0025 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.407 0.5618
Onchocerca volvulus Ribonuclease H1 homolog 0.0025 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.407 0.3431
Brugia malayi RNA binding protein 0.0065 0.407 0.407
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.2641 0.2641
Schistosoma mansoni tar DNA-binding protein 0.0065 0.407 0.5618
Loa Loa (eye worm) hypothetical protein 0.0051 0.2641 0.1849
Schistosoma mansoni hypothetical protein 0.0095 0.7244 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.407 0.5618
Trypanosoma cruzi ribonuclease H1, putative 0.0025 0 0.5
Trypanosoma brucei RNA helicase, putative 0.0095 0.7244 1
Brugia malayi Cytochrome P450 family protein 0.0036 0.1091 0.1091
Giardia lamblia Ribonuclease H 0.0025 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0028 0.0224 0.0309
Trypanosoma brucei unspecified product 0.0028 0.0224 0.0309
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.1091 0.0131
Toxoplasma gondii ribonuclease HI protein 0.0025 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.407 0.5618
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.2641 0.2641
Trichomonas vaginalis ribonuclease H1, putative 0.0025 0 0.5
Brugia malayi TAR-binding protein 0.0065 0.407 0.407
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0224 0.0309
Echinococcus granulosus tar DNA binding protein 0.0065 0.407 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.2641 0.1849
Trypanosoma brucei ingi protein (ORF1) 0.0028 0.0224 0.0309
Loa Loa (eye worm) RNA binding protein 0.0065 0.407 0.3431
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0972 0.0972
Schistosoma mansoni tar DNA-binding protein 0.0065 0.407 0.5618
Leishmania major ribonuclease H1, putative 0.0025 0 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0028 0.0224 0.0309
Schistosoma mansoni hypothetical protein 0.0035 0.0972 0.1342
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.407 0.407

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-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.630957344 uM 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) = 2.511886432 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
AC50 (functional) = 10 uM 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
Potency (ADMET) = 2.5119 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 (ADMET) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (functional) = 28.1838 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.