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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL259084
CHEMBL259084
Compound Name MLN-8054
ChEMBL Synonyms MLN-8054
Max Phase 1
Trade Names
Molecular Formula C25H15ClF2N4O2

Additional synonyms for CHEMBL259084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
Standard InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2 ...
Download InChI
Standard InChI Key HHFBDROWDBDFBR-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • Clinical Candidates
  • K4DD Project
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL259084

Molecule Features

CHEMBL259084 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
Serine/threonine-protein kinase Aurora-A inhibitor Serine/threonine-protein kinase Aurora-A PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm1ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0003860pancreatic neoplasm1ClinicalTrials
Colonic NeoplasmsD003110EFO:0004288colonic neoplasm1ClinicalTrials

Clinical Data

ClinicalTrials.gov MLN-8054
The Cochrane Collaboration MLN-8054

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 CHEMBL259084. 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
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 0.996
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.995
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.518

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.999
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 0.998
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.913
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.257
CHEMBL3834 Tyrosine-protein kinase BMX Homo sapiens 0.233

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
476.9 476.0852 5.87 4 87.47 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.18 1.92 4.36 1.48 4 34 0.38

Structural Alerts

There are no structural alerts for CHEMBL259084

Compound Cross References

ChemSpider ChemSpider:HHFBDROWDBDFBR-UHFFFAOYSA-N
PubChem SID: 103904597 SID: 174006403 SID: 50100109

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL259084



BindingDB 31093 31832
Brenda 80123
ChEBI 91366
DrugBank DB13061
eMolecules 31231105
EPA CompTox Dashboard DTXSID10235987
FDA SRS BX854EHD63
Guide to Pharmacology 5696
IBM Patent System 453C5F81884C505E643C089012B22DC7
LINCS LSM-1066
MolPort MolPort-016-633-177
Nikkaji J2.725.787I
PDBe ZZL
PubChem 11712649
PubChem: Drugs of the Future 123055394
PubChem: Thomson Pharma 16817521
Selleck MLN8054
SureChEMBL SCHEMBL621589
ZINC ZINC000018825334

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