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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1171837
CHEMBL1171837
Compound Name PONATINIB
ChEMBL Synonyms PONATINIB | AP24534 | PONATINIB HYDROCHLORIDE | ICLUSIG | AP24534 HCL
Max Phase 4 (Approved)
Trade Names ICLUSIG
Molecular Formula C29H27F3N6O

Additional synonyms for CHEMBL1171837 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F) ...
Download SMILES
Standard InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27- ...
Download InChI
Standard InChI Key PHXJVRSECIGDHY-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1171837

Molecule Features

CHEMBL1171837 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bcr/Abl fusion protein inhibitor Bcr/Abl fusion protein DailyMed PubMed
Breakpoint cluster region protein inhibitor Breakpoint cluster region protein DailyMed PubMed
Tyrosine-protein kinase ABL inhibitor Tyrosine-protein kinase ABL DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PRECURSOR CELL LYMPHOBLASTIC LEUKEMIA-LYMPHOMAD054198EFO:0000220ACUTE LYMPHOBLASTIC LEUKEMIA4ClinicalTrials
DailyMed
NEOPLASMSD009369EFO:0000311CANCER2ClinicalTrials
GASTROINTESTINAL STROMAL TUMORSD046152Orphanet:44890GASTROINTESTINAL STROMAL TUMOR2ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM4ATC
CARCINOMA, NON-SMALL-CELL LUNGD002289EFO:0003060NON-SMALL CELL LUNG CARCINOMA2ClinicalTrials
THYROID NEOPLASMSD013964EFO:0003841THYROID NEOPLASM2ClinicalTrials
LEUKEMIAD007938EFO:0000565LEUKEMIA2ClinicalTrials
GLIOBLASTOMAD005909EFO:0000519GLIOBLASTOMA MULTIFORME2ClinicalTrials
LEUKEMIA, MYELOGENOUS, CHRONIC, BCR-ABL POSITIVED015464EFO:0000339CHRONIC MYELOGENOUS LEUKEMIA4ClinicalTrials
DailyMed

Clinical Data

ClinicalTrials.gov PONATINIB
The Cochrane Collaboration PONATINIB

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 CHEMBL1171837. 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
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 1.000
CHEMBL5319 Epithelial discoidin domain-containing receptor 1 Homo sapiens 1.000
CHEMBL4014 Tyrosine-protein kinase ABL2 Homo sapiens 1.000
CHEMBL5122 Discoidin domain-containing receptor 2 Homo sapiens 1.000
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 1.000
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 0.990
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.951
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.880
CHEMBL5608 NT-3 growth factor receptor Homo sapiens 0.774
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.753
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.688
CHEMBL1955 Vascular endothelial growth factor receptor 3 Homo sapiens 0.636
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 0.628
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.232



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 1.000
CHEMBL5319 Epithelial discoidin domain-containing receptor 1 Homo sapiens 1.000
CHEMBL5122 Discoidin domain-containing receptor 2 Homo sapiens 1.000
CHEMBL4014 Tyrosine-protein kinase ABL2 Homo sapiens 1.000
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 1.000
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 0.997
CHEMBL4954 Ephrin type-A receptor 3 Homo sapiens 0.994
CHEMBL2742 Fibroblast growth factor receptor 3 Homo sapiens 0.983
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.975
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.965
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.950
CHEMBL3973 Fibroblast growth factor receptor 4 Homo sapiens 0.937
CHEMBL3290 Ephrin type-B receptor 2 Homo sapiens 0.893
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.870
CHEMBL4454 Tyrosine-protein kinase FGR Homo sapiens 0.859
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 0.850
CHEMBL5608 NT-3 growth factor receptor Homo sapiens 0.773
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 0.733

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
532.6 532.2198 4.88 7 65.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.99 7.54 5.01 4.61 4 39 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL1171837. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01X - OTHER ANTINEOPLASTIC AGENTS
L01XE - Protein kinase inhibitors
L01XE24 - ponatinib

ChemSpider ChemSpider:PHXJVRSECIGDHY-UHFFFAOYSA-N
DailyMed ponatinib hydrochloride
PubChem SID: 137275996
Wikipedia Ponatinib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1171837



BindingDB 50322535
ChEBI 78543
DrugBank DB08901
DrugCentral 4716
eMolecules 32176636
EPA CompTox Dashboard DTXSID50241426
FDA SRS 4340891KFS
Guide to Pharmacology 5890
IBM Patent System A7FECC9B970329C6EE67950C4E7CF583
LINCS LSM-1151
MolPort MolPort-009-679-483
Nikkaji J2.843.862A
PDBe 0LI
PharmGKB PA165980594
PubChem 24826799
PubChem: Drugs of the Future 136350016
PubChem: Thomson Pharma 49848164
Selleck AP24534
SureChEMBL SCHEMBL589260
ZINC ZINC000036701290

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