Detailed information for compound 1264354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.396 | Formula: C21H19F3N4O3
  • H donors: 1 H acceptors: 3 LogP: 4.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@]2(CN1c1ccccn1)CC[C@H](CC2)c1nc2c([nH]1)ccc(c2)OC(F)(F)F
  • InChi: 1S/C21H19F3N4O3/c22-21(23,24)30-14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)31-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27)/t13-,20-
  • InChiKey: HLMMAUXFZLRZEP-UWELNFAVSA-N  

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 neuropeptide Y receptor Y5 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858

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 alpha-L-fucosidase, putative 0.0442 0.3723 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0307 0.0358
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0055 0.0401 0.0467
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0035 0.0035
Mycobacterium ulcerans alpha-L-fucosidase 0.1172 1 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0442 0.3723 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0368 0.0429
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0035 0.0035
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0342 0.0399
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0055 0.0401 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0035 0.0035
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.0401 0.0401
Schistosoma mansoni alpha-l-fucosidase 0.1008 0.8584 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0307 0.0307
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0035 0.0041
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0035 0.0035
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0342 0.0399
Loa Loa (eye worm) hypothetical protein 0.0039 0.0257 0.0299
Loa Loa (eye worm) alpha-L-fucosidase 0.1008 0.8584 1
Brugia malayi follicle stimulating hormone receptor 0.0229 0.1897 0.2209
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0307 0.0358
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0035 0.0041
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.0401 0.0401
Brugia malayi Alpha-L-fucosidase family protein 0.1008 0.8584 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.0013 0.0035 0.0041
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0055 0.0401 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0035 0.0041
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.1172 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0282 0.0757
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0401 0.0467
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.1897 0.2209
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0282 0.0757

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.6 Displacement of [3H]-dofetilide in human ERG expressed in CHO cells ChEMBL. 20951033
INH (ADMET) = 2 uM Inhibition of CYP2C19 ChEMBL. 20951033
INH (ADMET) = 3 uM Inhibition of CYP2C9 ChEMBL. 20951033
INH (ADMET) = 4 uM Inhibition of CYP2D6 ChEMBL. 20951033
INH (ADMET) > 10 uM Inhibition of CYP1A2 ChEMBL. 20951033
INH (ADMET) > 10 uM Inhibition of CYP3A4 ChEMBL. 20951033
Ki (functional) = 5.7 Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay ChEMBL. 20951033
Ki (functional) = 8.9 Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay ChEMBL. 20951033

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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