Detailed information for compound 1329367

Basic information

Technical information
  • TDR Targets ID: 1329367
  • Name: N-cyclohexyl-2-[4-(furan-2-carbonyl)piperazin -1-yl]-2-(4-methylphenyl)acetamide
  • MW: 409.521 | Formula: C24H31N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccc(cc1)C)N1CCN(CC1)C(=O)c1ccco1)NC1CCCCC1
  • InChi: 1S/C24H31N3O3/c1-18-9-11-19(12-10-18)22(23(28)25-20-6-3-2-4-7-20)26-13-15-27(16-14-26)24(29)21-8-5-17-30-21/h5,8-12,17,20,22H,2-4,6-7,13-16H2,1H3,(H,25,28)
  • InChiKey: SVDVSZCBPCEMGU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclohexyl-2-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-(4-methylphenyl)acetamide
  • N-cyclohexyl-2-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-(4-methylphenyl)ethanamide
  • MLS000519730
  • SMR000130148

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi 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
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0458 0.0367
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0095 0.0025
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0458 0.0458
Brugia malayi Metabotropic glutamate receptor precursor. 0.0079 0.0907 0.082
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0165 0.2533 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0559 1 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.9992 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0559 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0458 0.0367
Schistosoma mansoni survival motor neuron protein 0.0058 0.0515 0.1725
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0165 0.2533 0.5
Loa Loa (eye worm) glutamate receptor 0.0079 0.0907 0.0907
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0165 0.2533 0.2533
Schistosoma mansoni metabotropic glutamate receptor 0.0038 0.0141 0.0188
Onchocerca volvulus 0.0286 0.4832 0.4782
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0165 0.2533 0.2462
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0097 0.1253 0.117
Onchocerca volvulus 0.0559 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.9992 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0165 0.2533 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0165 0.2533 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0559 1 1
Brugia malayi metabotropic glutamate receptor type 2 0.0038 0.0141 0.0046
Loa Loa (eye worm) hypothetical protein 0.0286 0.4822 0.4822
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0559 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0458 0.1491
Loa Loa (eye worm) hypothetical protein 0.0036 0.0095 0.0095
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0066 0.0664 0.0576
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0165 0.2533 0.2462
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0165 0.2533 0.2533
Loa Loa (eye worm) hypothetical protein 0.0097 0.1253 0.1253
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0165 0.2533 0.2464
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4174 0.4174
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.9992 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4822 0.4776
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0072 0.0767 0.0678
Trichomonas vaginalis set domain proteins, putative 0.0286 0.4832 0.3078
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4822 0.479
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0458 0.1491
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0458 0.0392
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0458 0.0367
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0458 0.0392
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0165 0.2533 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0165 0.2533 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0559 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0097 0.1253 0.1192
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0165 0.2533 0.2483
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0559 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0559 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0559 1 1
Brugia malayi hypothetical protein 0.0286 0.4822 0.4773
Schistosoma mansoni metabotropic glutamate receptor 0.0066 0.0664 0.2336
Onchocerca volvulus 0.0058 0.0515 0.0425
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0515 0.0425
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0165 0.2533 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0559 1 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0559 1 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0559 1 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0066 0.0664 0.0599
Schistosoma mansoni hypothetical protein 0.0058 0.0515 0.1725
Echinococcus granulosus neuropeptide s receptor 0.0558 0.9992 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0458 0.1491
Brugia malayi Pre-SET motif family protein 0.0251 0.4174 0.4118
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0559 1 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.009 0.1112 0.4172
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0165 0.2533 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-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-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-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-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 8.912509381 uM 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
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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