Detailed information for compound 1831689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.32 | Formula: C14H17F3N6O
  • H donors: 2 H acceptors: 3 LogP: 1.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(ncc1C(F)(F)F)Nc1cnn2c1C(C)O[C@H](C2)C
  • InChi: 1S/C14H17F3N6O/c1-7-6-23-11(8(2)24-7)10(5-20-23)21-13-19-4-9(14(15,16)17)12(18-3)22-13/h4-5,7-8H,6H2,1-3H3,(H2,18,19,21,22)/t7-,8?/m0/s1
  • InChiKey: HVPGKPCGQMAXGL-JAMMHHFISA-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 leucine-rich repeat kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus granulosus leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Loa Loa (eye worm) TKL/LRRK protein kinase Get druggable targets OG5_131478 All targets in OG5_131478

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
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.022 0.9991 0.9991
Echinococcus granulosus transient receptor potential cation channel 0.022 0.9991 0.9991
Brugia malayi olfactory channel protein osm-9 0.022 0.9991 1
Echinococcus granulosus transient receptor potential cation channel 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated cation channel 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.022 0.9991 0.9991
Schistosoma mansoni ryanodine receptor related 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Schistosoma mansoni two-pore calcium channel 0.022 0.9991 1
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit. C. elegans egl-36 ortholog 0.022 0.9991 1
Echinococcus granulosus short transient receptor potential channel 6 0.022 0.9991 0.9991
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.007 0.3099 0.3099
Echinococcus multilocularis potassium voltage gated channel protein 0.022 0.9991 0.9991
Echinococcus granulosus potassium voltage gated channel subfamily D 0.022 0.9991 0.9991
Echinococcus multilocularis potassium voltage gated channel subfamily C 0.022 0.9991 0.9991
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Echinococcus multilocularis transient receptor potential cation channel 0.022 0.9991 0.9991
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.022 0.9991 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.022 0.9991 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.022 0.9991 0.9991
Leishmania major calcium channel protein, putative,ion transporter, putative 0.022 0.9991 1
Schistosoma mansoni transient receptor potential channel 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus multilocularis potassium voltage gated channel protein 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.022 0.9991 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.022 0.9991 1
Brugia malayi cation channel family protein 0.022 0.9991 1
Loa Loa (eye worm) voltage-dependent calcium channel 0.022 0.9991 1
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.022 0.9991 1
Brugia malayi Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.022 0.9991 1
Echinococcus multilocularis voltage gated hydrogen channel 1 0.022 0.9991 0.9991
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.022 0.9991 1
Loa Loa (eye worm) voltage-gated potassium channel 0.022 0.9991 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.022 0.9991 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.022 0.9991 1
Schistosoma mansoni transient receptor potential channel 0.022 0.9991 1
Schistosoma mansoni transient receptor potential channel 0.022 0.9991 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.022 0.9991 1
Echinococcus multilocularis transient receptor potential cation channel 0.022 0.9991 0.9991
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.022 0.9991 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.022 0.9991 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.022 0.9991 0.9991
Echinococcus multilocularis sodium leak channel non selective protein 0.022 0.9991 0.9991
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.022 0.9991 1
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.022 0.9991 0.9991
Echinococcus granulosus cyclic nucleotide gated cation channel 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.022 0.9991 0.5
Echinococcus granulosus potassium voltage gated channel subfamily A 0.022 0.9991 0.9991
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.022 0.9991 1
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.022 0.9991 0.9991
Echinococcus granulosus voltage gated potassium channel 0.022 0.9991 0.9991
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.022 0.9991 1
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.022 0.9991 1
Toxoplasma gondii transporter, cation channel family protein 0.022 0.9991 0.5
Toxoplasma gondii transporter, cation channel family protein 0.022 0.9991 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.022 0.9991 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.022 0.9991 0.9991
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit 0.022 0.9991 1
Echinococcus granulosus potassium voltage gated channel protein 0.022 0.9991 0.9991
Echinococcus multilocularis voltage dependent calcium channel 0.022 0.9991 0.9991
Echinococcus multilocularis transient receptor potential cation channel 0.022 0.9991 0.9991
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.022 0.9991 0.9991
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.022 0.9991 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.022 0.9991 0.9991
Echinococcus granulosus transient receptor potential cation channel 0.022 0.9991 0.9991
Echinococcus granulosus two pore calcium channel protein 1 0.022 0.9991 0.9991
Brugia malayi Cyclic-nucleotide gated cation channel 0.022 0.9991 1
Echinococcus multilocularis two pore calcium channel protein 1 0.022 0.9991 0.9991
Toxoplasma gondii transporter, cation channel family protein 0.022 0.9991 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.022 0.9991 1
Echinococcus multilocularis conserved hypothetical protein 0.022 0.9991 0.9991
Echinococcus granulosus potassium voltage gated channel protein 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated ion channel 0.022 0.9991 1
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.022 0.9991 1
Echinococcus granulosus sodium leak channel non selective protein 0.022 0.9991 0.9991
Brugia malayi Voltage-gated calcium channel, alpha subunit 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus multilocularis short transient receptor potential channel 6 0.022 0.9991 0.9991
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus granulosus voltage dependent calcium channel 0.022 0.9991 0.9991
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Brugia malayi Voltage-gated calcium channel, P/Q-type, alpha subunit. C. elegans unc-2 ortholog 0.022 0.9991 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.022 0.9991 1
Schistosoma mansoni vesicular amine transporter 0.022 0.9991 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.022 0.9991 0.9991
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.022 0.9991 0.9991
Echinococcus multilocularis transient receptor potential cation channel 0.022 0.9991 0.9991
Toxoplasma gondii hypothetical protein 0.022 0.9991 0.5
Echinococcus multilocularis voltage gated potassium channel 0.022 0.9991 0.9991
Echinococcus granulosus potassium voltage gated channel subfamily H 0.022 0.9991 0.9991
Leishmania major hypothetical protein, conserved 0.022 0.9991 1
Echinococcus granulosus ryanodine receptor 44f 0.022 0.9991 0.9991
Echinococcus granulosus two pore calcium channel protein 2 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.022 0.9991 0.5
Schistosoma mansoni 60S ribosomal protein L21 0.022 0.9991 1
Echinococcus multilocularis potassium voltage gated channel protein 0.022 0.9991 0.9991
Echinococcus granulosus transient receptor potential cation channel 0.022 0.9991 0.9991
Echinococcus granulosus voltage dependent calcium channel 0.022 0.9991 0.9991
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.022 0.9991 0.9991
Schistosoma mansoni inositol 145-trisphosphate receptor 0.022 0.9991 1
Brugia malayi cation channel family protein 0.022 0.9991 1
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.022 0.9991 0.9991
Loa Loa (eye worm) ryanodine receptor 0.022 0.9991 1
Echinococcus multilocularis short transient receptor potential channel 6 0.022 0.9991 0.9991
Echinococcus multilocularis transient receptor potential cation channel 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Loa Loa (eye worm) ion channel NompC 0.022 0.9991 1
Loa Loa (eye worm) calcium channel 0.022 0.9991 1
Echinococcus granulosus sodium channel protein 0.022 0.9991 0.9991
Schistosoma mansoni calcium-activated potassium channel 0.022 0.9991 1
Echinococcus granulosus voltage gated hydrogen channel 1 0.022 0.9991 0.9991
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.022 0.9991 1
Onchocerca volvulus 0.022 0.9991 1
Schistosoma mansoni transient receptor potential channel 4 0.022 0.9991 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.022 0.9991 0.9991
Schistosoma mansoni hypothetical protein 0.022 0.9991 1
Echinococcus granulosus potassium voltage gated channel subfamily C 0.022 0.9991 0.9991
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.022 0.9991 0.9991
Brugia malayi Transient-receptor-potential like protein 0.022 0.9991 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.022 0.9991 1
Brugia malayi ion channel NompC 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0071 0.312 0.312
Loa Loa (eye worm) TKL/LRRK protein kinase 0.007 0.3099 0.3101
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.022 0.9991 1
Echinococcus granulosus potassium voltage gated channel subfamily D 0.022 0.9991 0.9991
Echinococcus granulosus potassium large conductance calcium activated 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Echinococcus granulosus hyperpolarization activated cyclic 0.022 0.9991 0.9991
Echinococcus granulosus hyperpolarization activated cyclic 0.022 0.9991 0.9991
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Echinococcus granulosus short transient receptor potential channel 6 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus multilocularis transient receptor potential cation channel 0.022 0.9991 0.9991
Echinococcus multilocularis shaker cognate 0.022 0.9991 0.9991
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.022 0.9991 0.9991
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.022 0.9991 0.9991
Echinococcus granulosus Potassium voltage gated channel protein Shaw 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus multilocularis potassium large conductance calcium activated 0.022 0.9991 0.9991
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.022 0.9991 1
Echinococcus multilocularis transfer RNA-Gly 0.022 0.9991 0.9991
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.022 0.9991 0.9991
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Echinococcus multilocularis voltage gated potassium channel 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.022 0.9991 1
Echinococcus granulosus transient receptor potential gamma protein 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Echinococcus granulosus TRP transient receptor potential channel 0.022 0.9991 0.9991
Echinococcus multilocularis sodium channel protein 0.022 0.9991 0.9991
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Brugia malayi Protein kinase domain containing protein 0.007 0.3099 0.3101
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.022 0.9991 1
Brugia malayi hypothetical protein 0.022 0.9991 1
Leishmania major hypothetical protein, unknown function 0.022 0.9991 1
Echinococcus granulosus transient receptor potential cation channel 0.022 0.9991 0.9991
Toxoplasma gondii hypothetical protein 0.022 0.9991 0.5
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus granulosus potassium voltage gated channel subfamily D 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Echinococcus multilocularis ryanodine receptor 44f 0.022 0.9991 0.9991
Echinococcus granulosus shaker cognate 0.022 0.9991 0.9991
Echinococcus multilocularis two pore calcium channel protein 2 0.022 0.9991 0.9991
Echinococcus granulosus potassium voltage gated channel protein 0.022 0.9991 0.9991
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.022 0.9991 1
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.022 0.9991 1
Loa Loa (eye worm) hypothetical protein 0.022 0.9991 1
Echinococcus granulosus transient receptor potential cation channel 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.022 0.9991 1
Echinococcus multilocularis transient receptor potential gamma protein 0.022 0.9991 0.9991
Echinococcus multilocularis voltage dependent calcium channel 0.022 0.9991 0.9991
Loa Loa (eye worm) voltage-gated calcium channel 0.022 0.9991 1
Echinococcus granulosus voltage gated potassium channel 0.022 0.9991 0.9991
Echinococcus multilocularis TRP (transient receptor potential) channel 0.022 0.9991 0.9991
Echinococcus granulosus potassium voltage gated channel protein 0.022 0.9991 0.9991
Schistosoma mansoni voltage-gated potassium channel 0.022 0.9991 1
Echinococcus granulosus hypothetical protein 0.022 0.9991 0.9991
Echinococcus multilocularis potassium voltage gated channel protein 0.022 0.9991 0.9991
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.022 0.9991 0.9991
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.022 0.9991 1
Loa Loa (eye worm) voltage-gated potassium channel 0.022 0.9991 1
Schistosoma mansoni voltage-dependent calcium channel 0.022 0.9991 1
Brugia malayi voltage-dependent calcium channel 0.022 0.9991 1
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.022 0.9991 0.9991
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.022 0.9991 0.9991
Schistosoma mansoni calcium channel voltage-dependent p/q type alpha 1a-related 0.022 0.9991 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.022 0.9991 0.9991

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 8 ml/min.kg Clearance in human hepatocytes at 1 uM by LC-MS/MS analysis ChEMBL. 24354345
IC50 (binding) = 49 nM Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay ChEMBL. 24354345
Ki (binding) = 6 nM Inhibition of LRRK2 (unknown origin) ChEMBL. 24354345
Ratio (ADMET) = 1 Activity at human MDR1 transfected in MDCK cells assessed as efflux ratio of apparent permeability from basolateral to apical side over apical to basolateral side at 5 uM ChEMBL. 24354345

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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