Detailed information for compound 147882

Basic information

Technical information
  • TDR Targets ID: 147882
  • Name: N-cycloheptyl-N-methyl-5-[(1-methyl-2-oxo-3H- imidazo[4,5-b]quinolin-7-yl)oxy]pentanamide
  • MW: 424.536 | Formula: C24H32N4O3
  • H donors: 1 H acceptors: 4 LogP: 4.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C1CCCCCC1)C)CCCCOc1ccc2c(c1)cc1c(n2)nc(n1C)O
  • InChi: 1S/C24H32N4O3/c1-27(18-9-5-3-4-6-10-18)22(29)11-7-8-14-31-19-12-13-20-17(15-19)16-21-23(25-20)26-24(30)28(21)2/h12-13,15-16,18H,3-11,14H2,1-2H3,(H,25,26,30)
  • InChiKey: NAPKHDRXTZVUOK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cycloheptyl-5-[(2-keto-1-methyl-3H-imidazo[4,5-b]quinolin-7-yl)oxy]-N-methyl-valeramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 Starlite/ChEMBL References
Homo sapiens phosphodiesterase 3B, cGMP-inhibited References
Homo sapiens phosphodiesterase 2A, cGMP-stimulated Starlite/ChEMBL References
Homo sapiens phosphodiesterase 3A, cGMP-inhibited Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_135549 All targets in OG5_135549
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_132613 All targets in OG5_132613
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613
Schistosoma japonicum cGMP-dependent 3',5'-cyclic phosphodiesterase, putative Get druggable targets OG5_135549 All targets in OG5_135549
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase Get druggable targets OG5_135549 All targets in OG5_135549
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_135549 All targets in OG5_135549
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135549 All targets in OG5_135549
Schistosoma japonicum cGMP-dependent 3',5'-cyclic phosphodiesterase, putative Get druggable targets OG5_135549 All targets in OG5_135549
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase phosphodiesterase 2A, cGMP-stimulated 934 aa 748 aa 27.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0064 0 0.5
Echinococcus multilocularis fibrillin 1 0.0127 0.0651 0.5
Toxoplasma gondii PAN domain-containing protein 0.0332 0.2768 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0064 0 0.5
Echinococcus granulosus laminin 0.0127 0.0651 0.5
Toxoplasma gondii PAN domain-containing protein 0.0332 0.2768 1
Echinococcus granulosus Tolloid protein 1 0.0127 0.0651 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.0949 0.0319
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0156 0.0949 0.0319
Loa Loa (eye worm) hypothetical protein 0.1 0.965 0.9626
Echinococcus multilocularis laminin 0.0127 0.0651 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.035 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0098 0.035 1
Onchocerca volvulus Arrow homolog 0.0127 0.0651 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0098 0.035 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0156 0.0949 1
Echinococcus multilocularis Tolloid protein 1 0.0127 0.0651 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0098 0.035 1
Loa Loa (eye worm) hypothetical protein 0.1034 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.07 uM Inhibition of platelet aggregation using collagen as activating agent in rabbit platelet rich plasma (PRP) ChEMBL. 1321910
EC50 (functional) = 0.14 uM Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP) ChEMBL. 1321910
EC50 (functional) = 0.14 uM Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP) ChEMBL. 1321910
EC50 (functional) = 0.54 uM Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP) ChEMBL. 1321910
EC50 (functional) = 0.54 uM Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP) ChEMBL. 1321910
ED50 (functional) > 10 mg kg-1 Oral efficacy in rats using the ex vivo aggregatory protocol ChEMBL. 1321910
IC50 (binding) = 0.6 uM Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (cAMP) hydrolysis ChEMBL. 1321910
IC50 (binding) = 0.6 uM Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (cAMP) hydrolysis ChEMBL. 1321910
IC50 (binding) = 10 uM Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis ChEMBL. 1321910
IC50 (binding) = 10 uM Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis ChEMBL. 1321910
Inhibition (functional) = 43 % Percent inhibtion of oral efficacy in rats using the ex vivo aggregatory protocol at 10 mg/kg ChEMBL. 1321910

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

1 literature reference was collected for this gene.

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