Detailed information for compound 1615778

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.823 | Formula: C18H18ClF3N6O
  • H donors: 2 H acceptors: 3 LogP: 4.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc2nnn(c2nc1NCC1CCNCC1)c1cccc(c1)OC(F)(F)F
  • InChi: 1S/C18H18ClF3N6O/c19-14-9-15-17(25-16(14)24-10-11-4-6-23-7-5-11)28(27-26-15)12-2-1-3-13(8-12)29-18(20,21)22/h1-3,8-9,11,23H,4-7,10H2,(H,24,25)
  • InChiKey: WNTHOTLXPLDFPC-UHFFFAOYSA-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 Pim-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens Pim-3 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens Pim-2 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-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
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Serine/threonine-protein kinase Pim-3 Get druggable targets OG5_134863 All targets in OG5_134863
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus multilocularis proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus granulosus proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
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
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) voltage and ligand 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
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-2 proto-oncogene, serine/threonine kinase 311 aa 278 aa 28.8 %
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-3 proto-oncogene, serine/threonine kinase 326 aa 296 aa 29.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0107 0.008
Echinococcus granulosus roundabout 2 0.0019 0.022 0.0193
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Leishmania major protein kinase, putative 0.0009 0.0035 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0801 0.1053
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0722 0.0696
Loa Loa (eye worm) AGC/PKG protein kinase 0.0009 0.0035 0.0007
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Echinococcus multilocularis roundabout 2 0.0019 0.022 0.0193
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0107 0.008
Echinococcus multilocularis expressed conserved protein 0.0009 0.0035 0.0007
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.0035 0.001
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0801 0.1053
Brugia malayi Egg laying defective protein 4 0.0009 0.0035 0.0007
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0387 0.738 0.7372
Schistosoma mansoni vesicular amine transporter 0.0022 0.0277 0.034
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Echinococcus granulosus twitchin 0.0022 0.0284 0.0258
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0019 0.022 0.0262
Plasmodium falciparum cGMP-dependent protein kinase 0.0009 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0107 0.008
Echinococcus multilocularis Immunoglobulin 0.0019 0.022 0.0193
Echinococcus multilocularis Immunoglobulin 0.0019 0.022 0.0193
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0387 0.738 0.7372
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0107 0.008
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0665 0.128
Echinococcus granulosus Immunoglobulin 0.0019 0.022 0.0193
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0019 0.022 0.0262
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.0035 0.001
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0253 0.0226
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0265 0.5009 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.0009 0.0035 0.0007
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0665 0.128
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Trichomonas vaginalis conserved hypothetical protein 0.0265 0.5009 1
Schistosoma mansoni nephrin 0.0019 0.022 0.0262
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0019 0.022 0.0193
Loa Loa (eye worm) hypothetical protein 0.0039 0.0608 0.0582
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0009 0.0035 0.5
Schistosoma mansoni cell adhesion molecule 0.0019 0.022 0.0262
Echinococcus granulosus cGMP dependent protein kinase 1 0.0009 0.0035 0.0007
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0107 0.008
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0107 0.0108
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0387 0.738 0.7372
Brugia malayi hypothetical protein 0.0019 0.022 0.0193
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0722 0.0696
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0107 0.008
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.022 0.0193
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0722 0.0696
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0722 0.0696
Schistosoma mansoni serine/threonine protein kinase 0.0268 0.5073 0.6862
Echinococcus granulosus neuroglian 0.0019 0.022 0.0193
Leishmania major protein kinase, putative 0.0009 0.0035 0.5
Brugia malayi Protein kinase domain containing protein 0.0387 0.738 0.7372
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0009 0.0035 0.0007
Schistosoma mansoni serine/threonine protein kinase 0.0387 0.738 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0387 0.738 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0107 0.0108
Echinococcus granulosus defective proboscis extension response 0.0019 0.022 0.0193
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0253 0.0226
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0387 0.738 0.7372
Brugia malayi Fibronectin type III domain containing protein 0.0019 0.022 0.0193
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0009 0.0035 0.0007
Echinococcus granulosus cGMP dependent protein kinase 0.0009 0.0035 0.0007
Loa Loa (eye worm) hypothetical protein 0.0019 0.022 0.0193
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.0035 0.001
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0019 0.022 0.0193
Echinococcus multilocularis neuroglian 0.0019 0.022 0.0193
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0387 0.738 0.7372

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 420 nM Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum ChEMBL. 22266039
IC50 (binding) = 6.4 Displacement of [3H]astemizole from human ERG expressed in CHO-K1 cell membranes ChEMBL. 22266039
IC50 (binding) = 6 nM Inhibition of PIM1 ChEMBL. 22266039
IC50 (binding) = 16 nM Inhibition of PIM3 ChEMBL. 22266039
IC50 (binding) = 125 nM Inhibition of FLT3 ChEMBL. 22266039
IC50 (binding) = 1000 nM Inhibition of PIM2 ChEMBL. 22266039

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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