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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL261454
CHEMBL261454
Compound Name
ChEMBL Synonyms HTS-466284 | LY-364947
Max Phase 0
Trade Names
Molecular Formula C17H12N4

Additional synonyms for CHEMBL261454 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc(nc1)c2n[nH]cc2c3ccnc4ccccc34
Standard InChI InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21 ...
Download InChI
Standard InChI Key IBCXZJCWDGCXQT-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • PubChem BioAssays
  • Published Kinase Inhibitor Set 2
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL261454

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
272.3 272.1062 3.69 2 54.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.94 4.39 3.04 3.04 4 21 0.61

Structural Alerts

There are no structural alerts for CHEMBL261454

Compound Cross References

ChemSpider ChemSpider:IBCXZJCWDGCXQT-UHFFFAOYSA-N
PubChem SID: 50112980

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL261454



ACToR 396129-53-6
BindingDB 21492
Brenda 11307
ChEBI 91198 92118
DrugBank DB03921
eMolecules 36500426 932133
EPA CompTox Dashboard DTXSID90332266
Guide to Pharmacology 6050
IBM Patent System 8FE7224F9B01D46B53C346464C74F18D
LINCS LSM-2120
MolPort MolPort-042-675-993 MolPort-000-159-702
Nikkaji J2.037.928F
PDBe PY1
PubChem 447966
PubChem: Thomson Pharma 14848440
Selleck ly364947
SureChEMBL SCHEMBL373665
ZINC ZINC000015894680

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