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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1076903
CHEMBL1076903
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13N3

Additional synonyms for CHEMBL1076903 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1NC[C@H]2C[C@@H]1c3cc4nccnc4cc23
Standard InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12( ...
Download InChI
Standard InChI Key JQSHBVHOMNKWFT-DTORHVGOSA-N

Sources

  • BindingDB Database

Alternate Forms of Compound in ChEMBL


CHEMBL1076903

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
211.3 211.1109 1.8 0 37.81 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.6 1.01 -1.05 2 16 0.72

Structural Alerts

There are no structural alerts for CHEMBL1076903

Compound Cross References

ChemSpider ChemSpider:JQSHBVHOMNKWFT-DTORHVGOSA-N
Wikipedia Varenicline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1076903



BindingDB 221048
ChEBI 84500
DrugBank DB01273
DrugCentral 2808
eMolecules 36500513
FDA SRS W6HS99O8ZO
Guide to Pharmacology 5459
Human Metabolome Database HMDB0015398
IBM Patent System 85B80F50B56E8124E4EFD838D49F6AF6
LINCS LSM-5358
Mcule MCULE-4998676494
Nikkaji J2.192.947F
PDBe QMR
PharmGKB PA164781343
PubChem 5310966
PubChem: Thomson Pharma 16411442
SureChEMBL SCHEMBL137144
ZINC ZINC000001481833

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