Detailed information for compound 1439657

Basic information

Technical information
  • TDR Targets ID: 1439657
  • Name: [(2S)-1-(cyclohexylamino)propan-2-yl] benzoat e
  • MW: 261.359 | Formula: C16H23NO2
  • H donors: 1 H acceptors: 1 LogP: 3.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](OC(=O)c1ccccc1)CNC1CCCCC1
  • InChi: 1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/t13-/m0/s1
  • InChiKey: DKLKMKYDWHYZTD-ZDUSSCGKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(1S)-2-(cyclohexylamino)-1-methyl-ethyl] benzoate
  • benzoic acid [(1S)-2-(cyclohexylamino)-1-methylethyl] ester
  • benzoic acid [(1S)-2-(cyclohexylamino)-1-methyl-ethyl] ester
  • CAS-532-76-3
  • NCGC00016495-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0124 0.1694 0.4655
Brugia malayi RNase H family protein 0.0116 0.1536 0.4222
Schistosoma mansoni carbonic anhydrase-related 0.0124 0.1694 0.1694
Treponema pallidum ribonuclease H (rnhA) 0.0116 0.1536 0.5
Echinococcus granulosus sodium channel protein 0.0045 0.0236 0.0648
Mycobacterium ulcerans carbonic anhydrase 0.0509 0.8818 1
Echinococcus multilocularis sodium channel protein 0.0045 0.0236 0.0648
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0229 0.3638 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0378 0.104
Echinococcus granulosus carbonic anhydrase 0.0124 0.1694 0.4655
Schistosoma mansoni phosphoglucomutase 0.0116 0.1536 0.1536
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0128 0.1776 0.0284
Loa Loa (eye worm) carbonic anhydrase 3 0.0229 0.3638 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0124 0.1694 0.4655
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.0236 0.0648
Echinococcus multilocularis ribonuclease H1 0.0116 0.1536 0.4222
Trypanosoma brucei hypothetical protein, conserved 0.0128 0.1776 0.0284
Leishmania major carbonic anhydrase family protein, putative 0.0509 0.8818 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0509 0.8818 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0378 0.104
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0229 0.3638 0.3638
Toxoplasma gondii hypothetical protein 0.0124 0.1694 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0378 0.104
Trichomonas vaginalis conserved hypothetical protein 0.022 0.3471 1
Schistosoma mansoni hypothetical protein 0.0124 0.1694 0.1694
Loa Loa (eye worm) hypothetical protein 0.0124 0.1694 0.4655
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0124 0.1694 0.4655
Schistosoma mansoni carbonic anhydrase-related 0.0124 0.1694 0.1694
Echinococcus multilocularis carbonic anhydrase 0.0124 0.1694 0.4655
Echinococcus granulosus ribonuclease H1 0.0116 0.1536 0.4222
Entamoeba histolytica carbonic anhydrase, putative 0.0509 0.8818 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0229 0.3638 1
Schistosoma mansoni carbonic anhydrase 0.0509 0.8818 0.8818
Schistosoma mansoni amine GPCR 0.0184 0.2798 0.2798
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0124 0.1694 0.4655
Schistosoma mansoni phosphoglucomutase 0.0116 0.1536 0.1536
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0229 0.3638 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0229 0.3638 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0229 0.3638 1
Echinococcus granulosus carbonic anhydrase II 0.0229 0.3638 1
Leishmania major ribonuclease H1, putative 0.0116 0.1536 0.1515
Giardia lamblia Ribonuclease H 0.0116 0.1536 0.5
Trypanosoma brucei unspecified product 0.0128 0.1776 0.0284
Brugia malayi RNase H family protein 0.0116 0.1536 0.4222
Echinococcus granulosus carbonic anhydrase 0.0124 0.1694 0.4655
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0229 0.3638 0.3638
Onchocerca volvulus Ribonuclease H1 homolog 0.0116 0.1536 1
Trichomonas vaginalis conserved hypothetical protein 0.022 0.3471 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.1694 0.4655
Plasmodium falciparum carbonic anhydrase 0.0124 0.1694 0.5
Schistosoma mansoni carbonic anhydrase 0.0124 0.1694 0.1694
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0116 0.1536 0.5
Schistosoma mansoni phosphoglucomutase 0.0116 0.1536 0.1536
Echinococcus multilocularis carbonic anhydrase 0.0124 0.1694 0.4655
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0229 0.3638 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0068 0.0187
Schistosoma mansoni hypothetical protein 0.0036 0.0068 0.0068
Trypanosoma brucei RNA helicase, putative 0.0573 1 1
Brugia malayi RNase H family protein 0.0116 0.1536 0.4222
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0378 0.104
Echinococcus multilocularis carbonic anhydrase 0.0124 0.1694 0.4655
Trypanosoma brucei carbonic anhydrase-like protein 0.0229 0.3638 0.2483
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0124 0.1694 0.4655
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0289 0.4744 1
Schistosoma mansoni carbonic anhydrase-related 0.0124 0.1694 0.1694
Leishmania major carbonic anhydrase-like protein 0.0229 0.3638 0.3964
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0124 0.1694 0.4655
Loa Loa (eye worm) hypothetical protein 0.0124 0.1694 0.4655
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0068 0.0187
Trypanosoma brucei ingi protein (ORF1) 0.0128 0.1776 0.0284
Trypanosoma brucei ingi protein (ORF1) 0.0128 0.1776 0.0284
Echinococcus granulosus carbonic anhydrase 0.0124 0.1694 0.4655

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) 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) = 0.063095734 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) = 12.58925412 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
Potency (ADMET) = 0.0631 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) 2.0315 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.5575 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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