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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL124660
CHEMBL124660
Compound Name TANDUTINIB
ChEMBL Synonyms MLN-0518 | CT-53518 | MLN-518 | TANDUTINIB
Max Phase 2
Trade Names
Molecular Formula C31H42N6O4

Additional synonyms for CHEMBL124660 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)c ...
Download SMILES
Standard InChI InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)3 ...
Download InChI
Standard InChI Key UXXQOJXBIDBUAC-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL124660

Molecule Features

CHEMBL124660 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
Platelet-derived growth factor receptor beta inhibitor Platelet-derived growth factor receptor beta Other PubMed PubMed
Stem cell growth factor receptor inhibitor Stem cell growth factor receptor Other PubMed PubMed
Tyrosine-protein kinase receptor FLT3 inhibitor Tyrosine-protein kinase receptor FLT3 Other PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Carcinoma, Renal CellD002292EFO:0000349clear cell renal carcinoma2ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome1ClinicalTrials
OligodendrogliomaD009837EFO:0000630oligoastrocytoma2ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme1ClinicalTrials
OligodendrogliomaD009837EFO:0002501anaplastic oligodendroglioma2ClinicalTrials
GliosarcomaD018316EFO:1001465gliosarcoma2ClinicalTrials
AstrocytomaD001254EFO:0002499anaplastic astrocytoma2ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia1ClinicalTrials

Clinical Data

ClinicalTrials.gov TANDUTINIB
The Cochrane Collaboration TANDUTINIB

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 CHEMBL124660. 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
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 1.000
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 1.000
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.993
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.982
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.849
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 0.751
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.701
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 0.425



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 1.000
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 1.000
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 1.000
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 1.000
CHEMBL2535 Glucose transporter Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL4355 Serine/threonine-protein kinase GAK Homo sapiens 0.998
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.985
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.890
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.853
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 0.817
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 0.734
CHEMBL1955 Vascular endothelial growth factor receptor 3 Homo sapiens 0.640
CHEMBL3981 Serine/threonine-protein kinase 10 Homo sapiens 0.582
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 0.453
CHEMBL5836 Ephrin type-B receptor 6 Homo sapiens 0.444
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.301
CHEMBL4202 Serine/threonine-protein kinase 2 Homo sapiens 0.277

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
562.7 562.3268 5.03 10 92.29 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 2 10 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.39 9.48 2.86 -.66 3 41 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL124660. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UXXQOJXBIDBUAC-UHFFFAOYSA-N
PubChem SID: 103905342 SID: 124950156 SID: 144206917 SID: 170466826 SID: 50100108

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL124660



ACToR 387867-13-2
BindingDB 13535
Brenda 146799
ChEBI 90237
DrugBank DB05465
eMolecules 10713991
EPA CompTox Dashboard DTXSID8048947
FDA SRS E1IO3ICJ9A
IBM Patent System D7A5D3B9829D441B91DBE676BE3B88F3
LINCS LSM-5949
MolPort MolPort-006-170-097
Nikkaji J2.069.102F
PubChem 3038522
PubChem: Drugs of the Future 50086911
PubChem: Thomson Pharma 14935312
Selleck Tandutinib-(MLN518)
SureChEMBL SCHEMBL927974
ZINC ZINC000003966243

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