Detailed information for compound 1388723

Basic information

Technical information
  • TDR Targets ID: 1388723
  • Name: 2-acetamido-3-(4-methylphenyl)-N-[1-(3-nitrop yridin-2-yl)piperidin-4-yl]propanamide
  • MW: 425.481 | Formula: C22H27N5O4
  • H donors: 2 H acceptors: 5 LogP: 2.71 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC(C(=O)NC1CCN(CC1)c1ncccc1[N+](=O)[O-])Cc1ccc(cc1)C
  • InChi: 1S/C22H27N5O4/c1-15-5-7-17(8-6-15)14-19(24-16(2)28)22(29)25-18-9-12-26(13-10-18)21-20(27(30)31)4-3-11-23-21/h3-8,11,18-19H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,29)
  • InChiKey: WTFFOPBKERECEK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-acetamido-3-(4-methylphenyl)-N-[1-(3-nitro-2-pyridyl)-4-piperidyl]propanamide
  • 2-acetamido-3-(4-methylphenyl)-N-[1-(3-nitro-2-pyridyl)-4-piperidinyl]propanamide
  • 2-acetamido-3-(4-methylphenyl)-N-[1-(3-nitro-2-pyridyl)-4-piperidyl]propionamide
  • 2-Acetylamino-N-(3'-nitro-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-yl)-3-p-tolyl-propionamide
  • MLS000559312
  • SMR000173735
  • ASN 10814071

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens corticotropin releasing hormone receptor 2 No references
Homo sapiens corticotropin releasing hormone binding protein No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
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 Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
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 Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 2 438 aa 383 aa 26.1 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.8631 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0114
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0098 0.0282
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0098 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0098 0.0114
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0114
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0595 0.0731
Mycobacterium ulcerans manganese transport protein MntH 0.0124 0.3484 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0098 0.5
Onchocerca volvulus 0.0182 0.5972 1
Leishmania major hypothetical protein, conserved 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0114
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0595 0.0731
Echinococcus granulosus divalent metal transporter DMT1B 0.0124 0.3484 0.4983
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0098 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0595 0.1709
Onchocerca volvulus Protein Malvolio homolog 0.0124 0.3484 0.5763
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0076 0.1489 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0805 0.0933
Brugia malayi NRAMP-like transporter K11G12.4 0.0124 0.3484 0.4036
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.5884 0.6818
Loa Loa (eye worm) beta-lactamase 0.0043 0.0098 0.0114
Echinococcus multilocularis muscleblind protein 1 0.018 0.5884 0.8517
Schistosoma mansoni divalent metal transporter DMT1B 0.0124 0.3484 1
Brugia malayi beta-lactamase family protein 0.0043 0.0098 0.0114
Echinococcus granulosus muscleblind protein 0.018 0.5884 0.8517
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0805 0.0933
Schistosoma mansoni divalent metal transporter DMT1B 0.0124 0.3484 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0595 0.069
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0098 0.0114
Plasmodium falciparum transporter, putative 0.0124 0.3484 0.5
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0047 0.0255 0.0464
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0047 0.0255 0.0464
Brugia malayi beta-lactamase 0.0043 0.0098 0.0114
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0595 0.1709
Mycobacterium leprae possible membrane transport protein 0.0047 0.0255 0.113
Brugia malayi hypothetical protein 0.0182 0.5972 0.692
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0595 0.069
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.5972 0.692
Echinococcus multilocularis divalent metal transporter DMT1B 0.0124 0.3484 0.4983
Echinococcus multilocularis muscleblind protein 0.018 0.5884 0.8517
Toxoplasma gondii divalent metal transporter, putative 0.0124 0.3484 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0595 0.0731
Brugia malayi Muscleblind-like protein 0.018 0.5884 0.6818
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0245 0.8631 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0114
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0098 0.0114
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0595 0.1709
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 0.5
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0076 0.1489 0.1405
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0114
Loa Loa (eye worm) hypothetical protein 0.0124 0.3484 0.4036
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0595 0.0731
Loa Loa (eye worm) hypothetical protein 0.0124 0.3484 0.4036
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0114
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.6892 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0098 0.0282
Loa Loa (eye worm) hypothetical protein 0.018 0.5884 0.6818
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.6892 1
Plasmodium vivax metal transporter, putative 0.0124 0.3484 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 2.09 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 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 for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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
Potency (functional) 89.1251 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

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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