Detailed information for compound 948780

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 618.781 | Formula: C36H47FN4O4
  • H donors: 3 H acceptors: 3 LogP: 4.85 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC1(CCCC1)C(=O)N[C@@H](C(=O)NCC1CCN(CC1)CC1CCOCC1)Cc1ccccc1)/C=C/c1ccc(cc1)F
  • InChi: 1S/C36H47FN4O4/c37-31-11-8-27(9-12-31)10-13-33(42)40-36(18-4-5-19-36)35(44)39-32(24-28-6-2-1-3-7-28)34(43)38-25-29-14-20-41(21-15-29)26-30-16-22-45-23-17-30/h1-3,6-13,29-30,32H,4-5,14-26H2,(H,38,43)(H,39,44)(H,40,42)/b13-10+/t32-/m1/s1
  • InChiKey: DVVSJZVXJLHMOI-AYOQVULOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 2 References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Loa Loa (eye worm) hypothetical protein 0.026 0.057 0.057
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0314 0.0704 0.4392
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0053 0.0054 0.0339
Schistosoma mansoni serine/threonine protein kinase 0.0578 0.1362 0.8449
Schistosoma mansoni rac gtpase activating protein 0.0222 0.0474 0.2715
Brugia malayi Protein kinase domain containing protein 0.0314 0.0704 0.4294
Schistosoma mansoni protein kinase C 0.0226 0.0484 0.2774
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0314 0.0704 0.0704
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0674 0.1602 0.1602
Brugia malayi Ras association domain family 1 isoform A 0.0222 0.0474 0.2839
Echinococcus granulosus tyrosine kinase 0.0043 0.0027 0.0172
Schistosoma mansoni serine/threonine protein kinase 0.0578 0.1362 0.8449
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Entamoeba histolytica protein kinase, putative 0.0314 0.0704 1
Echinococcus multilocularis protein kinase c iota type 0.0536 0.1257 0.7845
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0314 0.0704 0.4392
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0027 0.0172
Brugia malayi RhoGAP domain containing protein 0.0233 0.0502 0.3013
Entamoeba histolytica diacylglycerol kinase, putative 0.0222 0.0474 0.6743
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0314 0.0704 0.4392
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0233 0.0502 0.2892
Echinococcus multilocularis protein kinase c eta type 0.0222 0.0474 0.2962
Onchocerca volvulus 0.0226 0.0484 0.001
Schistosoma mansoni diacylglycerol kinase theta 0.0222 0.0474 0.2715
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.002 0.0123
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0229 0.0491 0.0491
Echinococcus multilocularis tyrosine protein kinase Blk 0.0043 0.0027 0.0172
Brugia malayi RhoGAP domain containing protein 0.0222 0.0474 0.2839
Entamoeba histolytica hypothetical protein 0.0222 0.0474 0.6743
Echinococcus multilocularis protein kinase c epsilon type 0.0674 0.1602 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0142 0.0274 0.3897
Loa Loa (eye worm) raf kinase 0.0222 0.0474 0.0474
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.002 0.0123
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0053 0.0054 0.0339
Echinococcus multilocularis serine:threonine protein kinase 38 0.0314 0.0704 0.4392
Loa Loa (eye worm) hypothetical protein 0.3953 0.9771 0.9771
Loa Loa (eye worm) AGC/PKN protein kinase 0.0314 0.0704 0.0704
Loa Loa (eye worm) TK protein kinase 0.0043 0.0027 0.0027
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0226 0.0484 0.3019
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Schistosoma mansoni serine/threonine protein kinase 0.0229 0.0491 0.2824
Brugia malayi Pleckstrin Homology Domain 0.0222 0.0474 0.2839
Schistosoma mansoni serine/threonine protein kinase 0.0314 0.0704 0.4196
Echinococcus granulosus protein kinase c epsilon type 0.0674 0.1602 1
Loa Loa (eye worm) hypothetical protein 0.3731 0.9218 0.9218
Echinococcus multilocularis raf serine:threonine protein kinase 0.0225 0.0482 0.301
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0314 0.0704 0.4392
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0049 0.0043 0.0043
Schistosoma mansoni protein kinase C mu 0.0222 0.0474 0.2715
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Schistosoma mansoni serine/threonine protein kinase 0.0314 0.0704 0.4196
Schistosoma mansoni hypothetical protein 0.0222 0.0474 0.2715
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0053 0.0054 0.0339
Echinococcus multilocularis tyrosine protein kinase Srms 0.0043 0.0027 0.0172
Echinococcus granulosus serine:threonine protein kinase N2 0.0142 0.0274 0.1712
Brugia malayi Protein kinase domain containing protein 0.0314 0.0704 0.4294
Echinococcus multilocularis Rac GTPase activating protein 1 0.0222 0.0474 0.2962
Echinococcus granulosus Diacylglycerol kinase theta 0.0222 0.0474 0.2962
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Brugia malayi Hr1 repeat family protein 0.0314 0.0704 0.4294
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0053 0.0054 0.0339
Brugia malayi Protein kinase domain containing protein 0.0314 0.0704 0.4294
Entamoeba histolytica diacylglycerol kinase, putative 0.0222 0.0474 0.6743
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Echinococcus granulosus Rac GTPase activating protein 1 0.0222 0.0474 0.2962
Echinococcus granulosus serine:threonine protein kinase N2 0.0314 0.0704 0.4392
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0229 0.0491 0.3067
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0314 0.0704 0.4294
Echinococcus granulosus unc 13 munc13 0.0226 0.0484 0.3019
Echinococcus multilocularis myotubularin protein 13 0.0222 0.0474 0.2962
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0314 0.0704 0.4392
Entamoeba histolytica protein kinase, putative 0.0314 0.0704 1
Schistosoma mansoni diacylglycerol kinase theta 0.0222 0.0474 0.2715
Schistosoma mansoni serine/threonine protein kinase 0.0229 0.0491 0.2824
Brugia malayi C1-like domain containing protein 0.0229 0.0491 0.2946
Loa Loa (eye worm) AGC/NDR protein kinase 0.0314 0.0704 0.0704
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0053 0.0054 0.0339
Echinococcus granulosus protein kinase c iota type 0.0536 0.1257 0.7845
Loa Loa (eye worm) hypothetical protein 0.3731 0.9218 0.9218
Echinococcus granulosus tyrosine protein kinase Src64B 0.0053 0.0054 0.0339
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Brugia malayi protein kinase C3,putative 0.0229 0.0491 0.2946
Brugia malayi SRC-1 0.0053 0.0054 0.017
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0226 0.0484 0.3019
Entamoeba histolytica protein kinase, putative 0.0314 0.0704 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0314 0.0704 0.0704
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0053 0.0054 0.0339
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0053 0.0054 0.0339
Schistosoma mansoni serine/threonine protein kinase 0.0225 0.0482 0.2765
Echinococcus granulosus NDR protein kinase 0.0314 0.0704 0.4392
Echinococcus granulosus tyrosine protein kinase Lyn 0.006 0.0071 0.0444
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0053 0.0054 0.0339
Echinococcus granulosus protein kinase c eta type 0.0222 0.0474 0.2962
Brugia malayi Protein kinase domain containing protein 0.0229 0.0491 0.2946
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0229 0.0491 0.2946
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0229 0.0491 0.0491
Brugia malayi Protein kinase c protein 2 0.0271 0.0596 0.3614
Schistosoma mansoni serine/threonine protein kinase 0.0314 0.0704 0.4196
Echinococcus multilocularis serine threonine protein kinase 0.0356 0.0809 0.5049
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0314 0.0704 0.0704
Echinococcus granulosus tyrosine protein kinase Src42A 0.0053 0.0054 0.0339
Echinococcus granulosus tyrosine protein kinase Fyn 0.0053 0.0054 0.0339
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0053 0.0054 0.0339
Schistosoma mansoni serine/threonine protein kinase 0.0314 0.0704 0.4196
Loa Loa (eye worm) hypothetical protein 0.3731 0.9218 0.9218
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0039 0.0017 0.0108
Schistosoma mansoni serine/threonine protein kinase 0.0674 0.1602 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0449 0.1039 0.649
Echinococcus granulosus tyrosine protein kinase Blk 0.0043 0.0027 0.0172
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0222 0.0474 0.0474
Schistosoma mansoni unc-13 (munc13) 0.0226 0.0484 0.2774
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0053 0.0054 0.0339
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0222 0.0474 0.0474
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0233 0.0502 0.2892
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Schistosoma mansoni unc-13 (munc13) 0.0226 0.0484 0.2774
Echinococcus multilocularis RNA directed DNA polymerase 0.0039 0.0017 0.0108
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Loa Loa (eye worm) RasGEF domain-containing protein 0.0222 0.0474 0.0474
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0043 0.0027 0.0172
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Toxoplasma gondii AGC kinase 0.0314 0.0704 1
Brugia malayi protein kinase C II. 0.0674 0.1602 1
Schistosoma mansoni protein kinase C mu 0.0229 0.0491 0.2824
Echinococcus granulosus RNA directed DNA polymerase 0.0039 0.0017 0.0108
Echinococcus granulosus protein kinase C gamma type 0.0356 0.0809 0.5049
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0233 0.0502 0.3133
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0017 0.0017
Loa Loa (eye worm) SRC-1 0.0053 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0222 0.0474 0.0474
Echinococcus multilocularis unc 13 (munc13) 0.0226 0.0484 0.3019
Echinococcus multilocularis N chimaerin 0.0233 0.0502 0.3133
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0578 0.1362 0.8502
Brugia malayi diacylglycerol kinase 0.0222 0.0474 0.2839
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Schistosoma mansoni serine/threonine kinase 0.0314 0.0704 0.4196
Schistosoma mansoni atypical protein kinase C 0.0536 0.1257 0.777
Schistosoma mansoni vav2 0.0233 0.0502 0.2892
Echinococcus granulosus raf serine:threonine protein kinase 0.0225 0.0482 0.301
Trypanosoma brucei rac serine-threonine kinase, putative 0.0314 0.0704 0.5
Brugia malayi Variant SH3 domain containing protein 0.0233 0.0502 0.3013
Echinococcus multilocularis serine:threonine protein kinase N2 0.0314 0.0704 0.4392
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0229 0.0491 0.3067
Entamoeba histolytica protein kinase, putative 0.0314 0.0704 1
Trichomonas vaginalis AGC family protein kinase 0.0314 0.0704 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0314 0.0704 0.4392
Echinococcus multilocularis Diacylglycerol kinase theta 0.0222 0.0474 0.2962
Echinococcus granulosus myotubularin protein 13 0.0222 0.0474 0.2962
Brugia malayi RhoGEF domain containing protein 0.0222 0.0474 0.2839
Loa Loa (eye worm) hypothetical protein 0.0226 0.0484 0.0484
Loa Loa (eye worm) AGC/AKT protein kinase 0.0314 0.0704 0.0704
Echinococcus granulosus N chimaerin 0.0233 0.0502 0.3133
Echinococcus granulosus Protein kinase C brain isozyme 0.0578 0.1362 0.8502
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0053 0.0054 0.0339
Echinococcus granulosus tyrosine protein kinase Fyn 0.0053 0.0054 0.0339
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0314 0.0704 0.0704
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0233 0.0502 0.0502
Brugia malayi diacylglycerol kinase 0.0222 0.0474 0.2839
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0053 0.0054 0.0339
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0233 0.0502 0.3133
Onchocerca volvulus 0.3731 0.9218 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8.7 Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells ChEMBL. 18640835

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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