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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2170582
CHEMBL2170582
Compound Name R-343
ChEMBL Synonyms R-343
Max Phase 2
Trade Names
Molecular Formula C21H17F3N6O4

Additional synonyms for CHEMBL2170582 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4OC(F)(F)C(=O)Nc4c3)n2)c1
Standard InChI InChI=1S/C21H17F3N6O4/c1-25-17(31)10-33-13-4-2-3-11(7-13)28- ...
Download InChI
Standard InChI Key MOXXQFNQDDSJHT-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2170582

Molecule Features

CHEMBL2170582 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Tyrosine-protein kinase SYK inhibitor Tyrosine-protein kinase SYK

Clinical Data

ClinicalTrials.gov R-343
The Cochrane Collaboration R-343

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2170582. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 0.960
CHEMBL3935 Serine/threonine-protein kinase Aurora-C Homo sapiens 0.916
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.915
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.877
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.877
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.859
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.760
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.737
CHEMBL3717 Hepatocyte growth factor receptor Homo sapiens 0.450
CHEMBL1955 Vascular endothelial growth factor receptor 3 Homo sapiens 0.405



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 1.000
CHEMBL3935 Serine/threonine-protein kinase Aurora-C Homo sapiens 0.992
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.976
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.952
CHEMBL2803 Tyrosine-protein kinase ZAP-70 Homo sapiens 0.949
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.934
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.911
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 0.779
CHEMBL1955 Vascular endothelial growth factor receptor 3 Homo sapiens 0.771
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.688
CHEMBL3717 Hepatocyte growth factor receptor Homo sapiens 0.649
CHEMBL4247 ALK tyrosine kinase receptor Homo sapiens 0.546
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 0.383
CHEMBL2634 Tyrosine-protein kinase CSK Homo sapiens 0.363
CHEMBL5600 Serine/threonine-protein kinase c-TAK1 Homo sapiens 0.304
CHEMBL2250 Tyrosine-protein kinase BLK Homo sapiens 0.263

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
474.4 474.1263 3.15 7 126.5 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.36 4.49 2.59 2.54 3 34 0.41

Structural Alerts

There are 1 structural alerts for CHEMBL2170582. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MOXXQFNQDDSJHT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2170582



BindingDB 50396071
IBM Patent System 78900CFE9CE278C829EB3258C1E23031
PubChem 10344820
PubChem: Thomson Pharma 15356331
SureChEMBL SCHEMBL2037260
ZINC ZINC000038576002

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MOXXQFNQDDSJHT-UHFFFAOYSA-N spacer
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