Detailed information for compound 330433

Basic information

Technical information
  • TDR Targets ID: 330433
  • Name: 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]pyridi n-3-yl]amino]propan-1-ol
  • MW: 355.821 | Formula: C18H18ClN5O
  • H donors: 3 H acceptors: 4 LogP: 3.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCNc1cncc(c1)c1cncc(n1)Nc1ccccc1Cl
  • InChi: 1S/C18H18ClN5O/c19-15-4-1-2-5-16(15)23-18-12-21-11-17(24-18)13-8-14(10-20-9-13)22-6-3-7-25/h1-2,4-5,8-12,22,25H,3,6-7H2,(H,23,24)
  • InChiKey: OQNHOXSUGWCWDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridyl]amino]propan-1-ol
  • 3-[[5-[6-(2-chloroanilino)-2-pyrazinyl]-3-pyridyl]amino]-1-propanol
  • 3-[[5-[6-[(2-chlorophenyl)amino]pyrazin-2-yl]pyridin-3-yl]amino]propan-1-ol
  • 3-[[5-[6-[(2-chlorophenyl)amino]pyrazin-2-yl]-3-pyridyl]amino]propan-1-ol
  • 3-[[5-[6-[(2-chlorophenyl)amino]-2-pyrazinyl]-3-pyridyl]amino]propan-1-ol
  • Pyrazine-Pyridine Biheteroaryl 19

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
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) TK/KIN16 protein kinase 0.0183 0.0778 0.0763
Echinococcus granulosus glycogen phosphorylase 0.2258 1 1
Echinococcus multilocularis roundabout 2 0.0018 0.0045 0.0029
Schistosoma mansoni glycogen phosphorylase 0.2258 1 1
Echinococcus granulosus Glycosyl transferase family 35 0.2258 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.2258 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.2258 1 1
Loa Loa (eye worm) glycogen phosphorylase 0.2258 1 1
Chlamydia trachomatis glycogen phosphorylase 0.2258 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.0029
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.0778 0.0763
Trichomonas vaginalis glycogen phosphorylase, putative 0.2258 1 0.5
Echinococcus granulosus twitchin 0.0014 0.0029 0.0013
Onchocerca volvulus Glycogen phosphorylase homolog 0.2258 1 1
Giardia lamblia Glycogen phosphorylase 0.2258 1 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.0724 0.0019
Loa Loa (eye worm) hypothetical protein 0.0015 0.0033 0.0016
Schistosoma mansoni vesicular amine transporter 0.0011 0.0016 0.0016
Schistosoma mansoni nephrin 0.0014 0.0029 0.0029
Echinococcus multilocularis Glycosyl transferase, family 35 0.2258 1 1
Echinococcus granulosus glycogen phosphorylase 0.2258 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0033 0.0016
Echinococcus multilocularis neuroglian 0.0014 0.0029 0.0013
Trichomonas vaginalis glycogen phosphorylase, putative 0.2258 1 0.5
Schistosoma mansoni cell adhesion molecule 0.0015 0.0033 0.0033
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0016 0.0016
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0016 0.0016
Echinococcus granulosus neuroglian 0.0014 0.0029 0.0013
Echinococcus multilocularis glycogen phosphorylase 0.2258 1 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0976 0.4305 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.0029
Schistosoma mansoni glycogen phosphorylase 0.2258 1 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0976 0.4305 0.5
Schistosoma mansoni glycogen phosphorylase 0.0976 0.4305 0.4305
Echinococcus multilocularis glycogen phosphorylase 0.2258 1 1
Echinococcus granulosus roundabout 2 0.0018 0.0045 0.0029

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2 ChEMBL. 16033269
IC50 (binding) = 1.01 uM Inhibition of vascular endothelial growth factor receptor 2 ChEMBL. 16033269
IC50 (binding) = 1.01 uM Inhibition of vascular endothelial growth factor receptor 2 ChEMBL. 16033269
IC50 (binding) > 10 uM Inhibition of cyclin-dependent kinase 1 activity ChEMBL. 16033269
Log IC50 (binding) = 5.94 uM Inhibitory concentration (calculated) against vascular endothelial growth factor receptor 2 ChEMBL. 16033269
Log IC50 (binding) = 6 uM Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2 ChEMBL. 16033269

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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