Detailed information for compound 500860

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.437 | Formula: C25H22F7NO2
  • H donors: 0 H acceptors: 1 LogP: 5.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1CCC(=C1)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
  • InChi: 1S/C25H22F7NO2/c1-14(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)35-23-13-33(20-6-7-21(34)11-20)12-22(23)15-2-4-19(26)5-3-15/h2-5,8-11,14,22-23H,6-7,12-13H2,1H3/t14-,22+,23-/m1/s1
  • InChiKey: CUFIFISAHIJUMT-JRVVOHRXSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 3 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 2 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
Echinococcus multilocularis tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969

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
Echinococcus multilocularis Niemann Pick C1 protein 0.1236 0.3301 0.3301
Echinococcus multilocularis protein dispatched 1 0.1236 0.3301 0.3301
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3003 1 0.5
Echinococcus granulosus Protein patched homolog 1 0.1236 0.3301 0.3301
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1409 0.3955 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3003 1 0.5
Loa Loa (eye worm) hypothetical protein 0.3003 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3003 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1409 0.3955 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3003 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1409 0.3955 1
Echinococcus multilocularis protein patched 0.1236 0.3301 0.3301
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3003 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3003 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.1236 0.3301 0.3301
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3003 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1409 0.3955 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.1236 0.3301 0.3301
Echinococcus granulosus sterol regulatory element binding protein 0.1236 0.3301 0.3301
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3003 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 1 ml/min.kg Plasma clearance in dog ChEMBL. 17637506
CL (ADMET) = 4.5 ml/min.kg Plasma clearance in rhesus monkey ChEMBL. 17637506
CL (ADMET) = 19.6 ml/min.kg Plasma clearance in rat ChEMBL. 17637506
F (ADMET) = 68 % Oral bioavailability in rhesus monkey ChEMBL. 17637506
F (ADMET) = 100 % Oral bioavailability in rat ChEMBL. 17637506
F (ADMET) = 100 % Oral bioavailability in dog ChEMBL. 17637506
IC50 (binding) = 0.11 nM Displacement of [3H]SP from human NK1 receptor expressed in CHO cells ChEMBL. 17637506
IC50 (binding) = 0.11 nM Displacement of [3H]SP from human NK1 receptor expressed in CHO cells ChEMBL. 17637506
IC50 (binding) = 1730 nM Binding affinity to NK2 receptor ChEMBL. 17637506
IC50 (binding) = 1730 nM Binding affinity to NK2 receptor ChEMBL. 17637506
IC50 (binding) > 3000 nM Binding affinity to NK3 receptor ChEMBL. 17637506
IC50 (binding) > 3000 nM Binding affinity to NK3 receptor ChEMBL. 17637506
ID50 (functional) = 0.1 mg kg-1 Inhibition of GR73632-induced foot tapping in iv dosed gerbils ChEMBL. 17637506
ID50 (functional) = 0.17 mg kg-1 Inhibition of separation-induced vocalizations in po dosed guinea pig after 4 hrs ChEMBL. 17637506
ID50 (functional) = 0.25 mg kg-1 Inhibition of GR73632-induced foot tapping in iv dosed gerbils after 4 hrs ChEMBL. 17637506
ID50 (functional) = 0.45 mg kg-1 Inhibition of GR73632-induced foot tapping in iv dosed gerbils after 24 hrs ChEMBL. 17637506
ID50 (functional) = 0.9 mg kg-1 Inhibition of GR73632-induced foot tapping in iv dosed gerbils after 1 hr ChEMBL. 17637506
Inhibition (functional) = 100 % Inhibition of GR73632-induced foot tapping in gerbils at 1 mg/kg, iv ChEMBL. 17637506
Inhibition (functional) = 100 % Inhibition of GR73632-induced foot tapping in gerbils at 3 mg/kg, iv after 24 hrs ChEMBL. 17637506
Occ50 (functional) = 30 ng/ml Receptor occupancy at NK1 receptor in iv dosed rhesus monkey brain after 4 hrs ChEMBL. 17637506
Occ90 (functional) = 300 ng/ml Receptor occupancy at NK1 receptor in iv dosed rhesus monkey brain after 4 hrs ChEMBL. 17637506
t1/2 (ADMET) = 3.6 hr Half life in rat ChEMBL. 17637506
t1/2 (ADMET) = 5.7 hr Half life in rhesus monkey ChEMBL. 17637506
t1/2 (ADMET) = 20 hr Half life in dog ChEMBL. 17637506
Vd (ADMET) = 1.6 L/Kg Volume of distribution in dog ChEMBL. 17637506
Vd (ADMET) = 2.3 L/Kg Volume of distribution in rhesus monkey ChEMBL. 17637506
Vd (ADMET) = 6.2 L/Kg Volume of distribution in rat ChEMBL. 17637506

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.