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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL483321
CHEMBL483321
Compound Name CP-724714
ChEMBL Synonyms CP-724714
Max Phase 2
Trade Names
Molecular Formula C27H27N5O3

Additional synonyms for CHEMBL483321 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
Standard InChI InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29 ...
Download InChI
Standard InChI Key LLVZBTWPGQVVLW-SNAWJCMRSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL483321

Molecule Features

CHEMBL483321 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
Receptor protein-tyrosine kinase erbB-2 inhibitor Receptor protein-tyrosine kinase erbB-2 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm2ClinicalTrials

Clinical Data

ClinicalTrials.gov CP-724714
The Cochrane Collaboration CP-724714

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 CHEMBL483321. 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
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 1.000
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL3009 Receptor protein-tyrosine kinase erbB-4 Homo sapiens 1.000
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.999
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.996
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.995
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.975
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.949
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.848
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.408



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 1.000
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL3009 Receptor protein-tyrosine kinase erbB-4 Homo sapiens 1.000
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 1.000
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.999
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.972
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.870
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.783
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.628
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.438
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.403
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.230
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.201

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
469.6 469.2114 4.95 9 98.26 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
13.95 5.61 2.71 2.7 4 35 0.36

Structural Alerts

There are 2 structural alerts for CHEMBL483321. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LLVZBTWPGQVVLW-SNAWJCMRSA-N
PubChem SID: 50100096

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL483321



ACToR 845680-17-3
BindingDB 31340
ChemicalBook CB92484874
DrugBank DB12302
FDA SRS I05QZ0S4V3
Guide to Pharmacology 7883
LINCS LSM-42777
MolPort MolPort-009-679-456
PubChem 9874913
PubChem: Thomson Pharma 14907431
Selleck CP-724714
SureChEMBL SCHEMBL95109
ZINC ZINC000003817105

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