ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL496311
CHEMBL496311
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H24ClN7O2

Additional synonyms for CHEMBL496311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.O=C(NC1CC1)Nc2c[nH]nc2c3nc4cc(CN5CCOCC5)ccc4[nH]3
Standard InChI InChI=1S/C19H23N7O2.ClH/c27-19(21-13-2-3-13)24-16-10-20-25-1 ...
Download InChI
Standard InChI Key NHFNYIVVGIXBPD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL496311

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 CHEMBL496311. 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
CHEMBL3650 Fibroblast growth factor receptor 1 Homo sapiens 1.000
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 1.000
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.995
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.990
CHEMBL4142 Fibroblast growth factor receptor 2 Homo sapiens 0.526
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.478
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.471
CHEMBL3337 Vascular endothelial growth factor receptor 2 Mus musculus 0.405



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 1.000
CHEMBL3650 Fibroblast growth factor receptor 1 Homo sapiens 0.999
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.994
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.992
CHEMBL4142 Fibroblast growth factor receptor 2 Homo sapiens 0.844
CHEMBL3337 Vascular endothelial growth factor receptor 2 Mus musculus 0.527
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.443
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 0.282
CHEMBL5331 Proto-oncogene tyrosine-protein kinase MER Homo sapiens 0.266
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.231
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.225

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
381.4 381.1913 2.07 5 110.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.58 6.14 -.96 -.99 3 28 0.54

Structural Alerts

There are no structural alerts for CHEMBL496311

Compound Cross References

ChemSpider ChemSpider:NHFNYIVVGIXBPD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL496311



FDA SRS 13DT53R16G
PubChem: Thomson Pharma 16809098
SureChEMBL SCHEMBL546034

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