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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31965
CHEMBL31965
Compound Name CANERTINIB
ChEMBL Synonyms CANERTINIB | CANERTINIB DIHYDROCHLORIDE | SN-26606 | CI-1033 | PD-0183805 | PD-183805
Max Phase 3
Trade Names
Molecular Formula C24H25ClFN5O3

Additional synonyms for CHEMBL31965 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Standard InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34 ...
Download InChI
Standard InChI Key OMZCMEYTWSXEPZ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • PubChem BioAssays
  • Published Kinase Inhibitor Set 2
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL31965

Molecule Features

CHEMBL31965 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
Epidermal growth factor receptor erbB1 inhibitor Epidermal growth factor receptor erbB1 PubMed PubMed
Receptor protein-tyrosine kinase erbB-2 inhibitor Receptor protein-tyrosine kinase erbB-2 PubMed PubMed
Receptor protein-tyrosine kinase erbB-4 inhibitor Receptor protein-tyrosine kinase erbB-4 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0003869breast neoplasm2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma1ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov CANERTINIB
The Cochrane Collaboration CANERTINIB

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 CHEMBL31965. 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
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 1.000
CHEMBL3009 Receptor protein-tyrosine kinase erbB-4 Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL5147 Ephrin type-B receptor 4 Homo sapiens 1.000
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 1.000
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 1.000
CHEMBL2250 Tyrosine-protein kinase BLK Homo sapiens 1.000
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL4202 Serine/threonine-protein kinase 2 Homo sapiens 1.000
CHEMBL3981 Serine/threonine-protein kinase 10 Homo sapiens 1.000
CHEMBL4355 Serine/threonine-protein kinase GAK Homo sapiens 1.000
CHEMBL4948 Dual specificity mitogen-activated protein kinase kinase 5 Homo sapiens 1.000
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 1.000
CHEMBL4718 MAP kinase-interacting serine/threonine-protein kinase MNK1 Homo sapiens 1.000
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 1.000
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 1.000
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.999
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.994



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 1.000
CHEMBL3009 Receptor protein-tyrosine kinase erbB-4 Homo sapiens 1.000
CHEMBL5147 Ephrin type-B receptor 4 Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 1.000
CHEMBL2250 Tyrosine-protein kinase BLK Homo sapiens 1.000
CHEMBL3981 Serine/threonine-protein kinase 10 Homo sapiens 1.000
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 1.000
CHEMBL4202 Serine/threonine-protein kinase 2 Homo sapiens 1.000
CHEMBL4948 Dual specificity mitogen-activated protein kinase kinase 5 Homo sapiens 1.000
CHEMBL2634 Tyrosine-protein kinase CSK Homo sapiens 1.000
CHEMBL1075167 Homeodomain-interacting protein kinase 4 Homo sapiens 1.000
CHEMBL5836 Ephrin type-B receptor 6 Homo sapiens 1.000
CHEMBL4223 Tyrosine-protein kinase FRK Homo sapiens 1.000
CHEMBL4526 Ephrin type-A receptor 6 Homo sapiens 1.000
CHEMBL4367 Tyrosine-protein kinase TXK Homo sapiens 1.000
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL4454 Tyrosine-protein kinase FGR Homo sapiens 1.000
CHEMBL5579 Citron Rho-interacting kinase Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
486 485.163 4.39 9 88.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.09 6.99 1.1 .96 3 34 0.34

Structural Alerts

There are 8 structural alerts for CHEMBL31965. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OMZCMEYTWSXEPZ-UHFFFAOYSA-N
PubChem SID: 124894124 SID: 144206912 SID: 174006548 SID: 50100094
Wikipedia Canertinib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31965



ACToR 267243-28-7
BindingDB 4779
Brenda 213553
ChEBI 61399
ChemicalBook CB01458390
DrugBank DB05424
eMolecules 8779390
EPA CompTox Dashboard DTXSID8048943
FDA SRS C78W1K5ASF
Guide to Pharmacology 5675
IBM Patent System A137173BBB37114047C2F3ADC0EFD097
LINCS LSM-1120
MolPort MolPort-006-170-085
Nikkaji J1.314.856B
PubChem 156414
PubChem: Thomson Pharma 14883693
Selleck CI-1033(Canertinib)
SureChEMBL SCHEMBL54837
ZINC ZINC000027439698

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