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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2029988
CHEMBL2029988
Compound Name CEP-32496
ChEMBL Synonyms CEP-32496
Max Phase 1
Trade Names
Molecular Formula C24H22F3N5O5

Additional synonyms for CHEMBL2029988 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1 ...
Download SMILES
Standard InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19) ...
Download InChI
Standard InChI Key DKNUPRMJNUQNHR-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2029988

Molecule Features

CHEMBL2029988 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
Epidermal growth factor receptor erbB1 inhibitor Epidermal growth factor receptor erbB1 Other
Serine/threonine-protein kinase B-raf inhibitor Serine/threonine-protein kinase B-raf Other
Tyrosine-protein kinase receptor RET inhibitor Tyrosine-protein kinase receptor RET Other

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials

Clinical Data

ClinicalTrials.gov CEP-32496
The Cochrane Collaboration CEP-32496

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 CHEMBL2029988. 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
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 1.000
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 1.000
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 1.000
CHEMBL1955 Vascular endothelial growth factor receptor 3 Homo sapiens 1.000
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 1.000
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 1.000
CHEMBL1844 Macrophage colony stimulating factor receptor Homo sapiens 1.000
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.999
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 0.996
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.942
CHEMBL4128 Tyrosine-protein kinase TIE-2 Homo sapiens 0.925
CHEMBL5319 Epithelial discoidin domain-containing receptor 1 Homo sapiens 0.858
CHEMBL5122 Discoidin domain-containing receptor 2 Homo sapiens 0.787
CHEMBL5014 Serine/threonine-protein kinase RIPK2 Homo sapiens 0.745
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 0.680
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.637
CHEMBL3009 Receptor protein-tyrosine kinase erbB-4 Homo sapiens 0.603



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 1.000
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 1.000
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 1.000
CHEMBL1955 Vascular endothelial growth factor receptor 3 Homo sapiens 1.000
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 1.000
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 1.000
CHEMBL1844 Macrophage colony stimulating factor receptor Homo sapiens 1.000
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL5014 Serine/threonine-protein kinase RIPK2 Homo sapiens 1.000
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 1.000
CHEMBL4128 Tyrosine-protein kinase TIE-2 Homo sapiens 1.000
CHEMBL3981 Serine/threonine-protein kinase 10 Homo sapiens 0.999
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 0.998
CHEMBL1906 Serine/threonine-protein kinase RAF Homo sapiens 0.997
CHEMBL3290 Ephrin type-B receptor 2 Homo sapiens 0.993
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.980
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.979
CHEMBL4202 Serine/threonine-protein kinase 2 Homo sapiens 0.977

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
517.5 517.1573 5.91 7 120.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 2 10 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.34 2.2 2.81 2.81 4 37 0.31

Structural Alerts

There are no structural alerts for CHEMBL2029988

Compound Cross References

ChemSpider ChemSpider:DKNUPRMJNUQNHR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2029988



BindingDB 50382959
FDA SRS 78I4VEX88N
Guide to Pharmacology 7880
LINCS LSM-45568
MolPort MolPort-029-701-896
PubChem 56846693
Selleck cep-32496
SureChEMBL SCHEMBL1015932
ZINC ZINC000043207440

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