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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL49120
CHEMBL49120
Compound Name PD-0166285
ChEMBL Synonyms PD-0166285
Max Phase 1
Trade Names
Molecular Formula C26H27Cl2N5O2

Additional synonyms for CHEMBL49120 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
Standard InChI InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12 ...
Download InChI
Standard InChI Key IFPPYSWJNWHOLQ-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • GSK Malaria Screening
  • PubChem BioAssays
  • Published Kinase Inhibitor Set 2
  • Scientific Literature
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL49120

Molecule Features

CHEMBL49120 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 PubMed
Fibroblast growth factor receptor 1 inhibitor Fibroblast growth factor receptor 1 PubMed
Platelet-derived growth factor receptor beta inhibitor Platelet-derived growth factor receptor beta PubMed
Tyrosine-protein kinase SRC inhibitor Tyrosine-protein kinase SRC PubMed

Clinical Data

ClinicalTrials.gov PD-0166285
The Cochrane Collaboration PD-0166285

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 CHEMBL49120. 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
CHEMBL2749 Platelet-derived growth factor receptor beta Mus musculus 1.000
CHEMBL3655 Tyrosine-protein kinase SRC Gallus gallus 1.000
CHEMBL5491 Serine/threonine-protein kinase WEE1 Homo sapiens 1.000
CHEMBL3650 Fibroblast growth factor receptor 1 Homo sapiens 1.000
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 1.000
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 1.000
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 0.997
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.985
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.963
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.937
CHEMBL4599 Tyrosine kinase non-receptor protein 2 Homo sapiens 0.692
CHEMBL4600 Serine/threonine-protein kinase PAK 1 Homo sapiens 0.369



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2749 Platelet-derived growth factor receptor beta Mus musculus 1.000
CHEMBL3074 Tyrosine-protein kinase SRC Mus musculus 1.000
CHEMBL3655 Tyrosine-protein kinase SRC Gallus gallus 1.000
CHEMBL5491 Serine/threonine-protein kinase WEE1 Homo sapiens 1.000
CHEMBL3650 Fibroblast growth factor receptor 1 Homo sapiens 1.000
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 1.000
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 1.000
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.993
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.992
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.897
CHEMBL4600 Serine/threonine-protein kinase PAK 1 Homo sapiens 0.819
CHEMBL2250 Tyrosine-protein kinase BLK Homo sapiens 0.802
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.614
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 0.503
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.476
CHEMBL1841 Tyrosine-protein kinase FYN Homo sapiens 0.372
CHEMBL1957 Insulin-like growth factor I receptor Homo sapiens 0.353

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
512.4 511.1542 5.77 9 72.28 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 7 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.65 4.57 2.38 4 35 0.31

Structural Alerts

There are 1 structural alerts for CHEMBL49120. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IFPPYSWJNWHOLQ-UHFFFAOYSA-N
PubChem SID: 103905313 SID: 137275855 SID: 307078458

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL49120



BindingDB 3096
eMolecules 31227714
Guide to Pharmacology 8183
IBM Patent System B892E55F9E4724E3E2413D6A9F0F7CCB
MolPort MolPort-044-560-325
Nikkaji J915.276H
PDBe 96M
PubChem 5311382
PubChem: Thomson Pharma 14762564
SureChEMBL SCHEMBL133914
ZINC ZINC000001486219

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