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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL217092
CHEMBL217092
Compound Name SARACATINIB
ChEMBL Synonyms AZD0530 DIFUMARATE | SARACATINIB DIFUMARATE | AZD-0530 | AZD0530 | SARACATINIB | AZ-10353926
Max Phase 3
Trade Names
Molecular Formula C27H32ClN5O5

Additional synonyms for CHEMBL217092 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1
Standard InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21- ...
Download InChI
Standard InChI Key OUKYUETWWIPKQR-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL217092

Molecule Features

CHEMBL217092 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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
Tyrosine-protein kinase ABL inhibitor Tyrosine-protein kinase ABL PubMed
Tyrosine-protein kinase SRC inhibitor Tyrosine-protein kinase SRC PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease2ClinicalTrials
MelanomaD008545EFO:0000756melanoma2ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma1ClinicalTrials
ThymomaD013945EFO:1000581Thymoma2ClinicalTrials
Alcohol DrinkingD000428EFO:0004329alcohol drinking2ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence1ClinicalTrials
LymphangioleiomyomatosisD018192Orphanet:538Lymphangioleiomyomatosis2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
Breast Neoplasms, MaleD018567EFO:0006861male breast carcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma1ClinicalTrials
OsteosarcomaD012516EFO:0000637osteosarcoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov SARACATINIB
The Cochrane Collaboration SARACATINIB

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 CHEMBL217092. 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
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL5147 Ephrin type-B receptor 4 Homo sapiens 1.000
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 1.000
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 1.000
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 1.000
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.994
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.972
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 0.865
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.233



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL2634 Tyrosine-protein kinase CSK Homo sapiens 1.000
CHEMBL5147 Ephrin type-B receptor 4 Homo sapiens 1.000
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 1.000
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL4225 Dual specificity protein kinase CLK2 Homo sapiens 1.000
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.999
CHEMBL5543 Dual specificity tyrosine-phosphorylation-regulated kinase 1B Homo sapiens 0.999
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.998
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 0.995
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.974
CHEMBL240 HERG Homo sapiens 0.944
CHEMBL4948 Dual specificity mitogen-activated protein kinase kinase 5 Homo sapiens 0.940
CHEMBL5014 Serine/threonine-protein kinase RIPK2 Homo sapiens 0.915
CHEMBL4226 Dual specificity protein kinase CLK3 Homo sapiens 0.837
CHEMBL4718 MAP kinase-interacting serine/threonine-protein kinase MNK1 Homo sapiens 0.734
CHEMBL5311 Serine/threonine-protein kinase receptor R3 Homo sapiens 0.706
CHEMBL3981 Serine/threonine-protein kinase 10 Homo sapiens 0.585

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
542 541.2092 3.94 8 90.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 1 1 10 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.55 3.3 2.89 3 38 0.45

Structural Alerts

There are no structural alerts for CHEMBL217092

Compound Cross References

ChemSpider ChemSpider:OUKYUETWWIPKQR-UHFFFAOYSA-N
PubChem SID: 137275842 SID: 164339484

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL217092



ACToR 379231-04-6
BindingDB 12255
Brenda 213595 57488
DrugBank DB11805
eMolecules 31593305
EPA CompTox Dashboard DTXSID90191355
FDA SRS 9KD24QGH76
Guide to Pharmacology 7731
IBM Patent System 652540B61F0C06F7943C866951315E8C
LINCS LSM-1032
MolPort MolPort-008-155-961
Nikkaji J2.424.177G
PDBe H8H
PubChem 10302451
PubChem: Drugs of the Future 85197643
PubChem: Thomson Pharma 15309164
Selleck AZD0530
SureChEMBL SCHEMBL41547
ZINC ZINC000024811973

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