Detailed information for compound 302144

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.177 | Formula: C35H42ClN3O6
  • H donors: 0 H acceptors: 2 LogP: 4.83 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CO[C@](C1)(CCN1CCC(CC1)(c1ccccc1)C(=O)N(C)C)c1ccc(cc1)Cl
  • InChi: 1S/C35H42ClN3O6/c1-37(2)33(41)34(26-9-7-6-8-10-26)15-18-38(19-16-34)20-17-35(27-11-13-28(36)14-12-27)23-39(24-45-35)32(40)25-21-29(42-3)31(44-5)30(22-25)43-4/h6-14,21-22H,15-20,23-24H2,1-5H3/t35-/m0/s1
  • InChiKey: NUMPCPNHUILZAS-DHUJRADRSA-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
Cavia porcellus Neurokinin 2 receptor Starlite/ChEMBL References
Cavia porcellus Neurokinin 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.9 %
Echinococcus granulosus allatostatin A receptor Neurokinin 2 receptor   402 aa 364 aa 25.0 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 1 receptor   407 aa 339 aa 20.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 2 receptor   402 aa 327 aa 24.2 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Neurokinin 2 receptor   402 aa 363 aa 22.0 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Neurokinin 2 receptor   402 aa 405 aa 21.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurokinin 2 receptor   402 aa 329 aa 22.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 341 aa 26.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 23.1 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 2 receptor   402 aa 324 aa 23.5 %
Onchocerca volvulus Neurokinin 2 receptor   402 aa 398 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.2001 0 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.2001 0 0.5
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.2001 0 0.5
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.2001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2001 0 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 4.7657 1 0.5
Onchocerca volvulus 0.2001 0 0.5
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 4.7657 1 0.5
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.2001 0 0.5
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.2001 0 0.5
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.2001 0 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.2001 0 0.5
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.2001 0 0.5
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.2001 0 0.5
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.2001 0 0.5
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 4.7657 1 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.2001 0 0.5
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.2001 0 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 1.8115 0.3529 0.5
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.2001 0 0.5
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.2001 0 0.5
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 1.8115 0.3529 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.7 ng ml-1 Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum ChEMBL. 10206553
IC50 (binding) = 4.7 ng ml-1 Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum ChEMBL. 10206553
IC50 (binding) = 50 ng ml-1 Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung ChEMBL. 10206553
IC50 (binding) = 50 ng ml-1 Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung ChEMBL. 10206553

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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