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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL483158
CHEMBL483158
Compound Name ALISERTIB
ChEMBL Synonyms MLN8237-004 | MLN8237 | ALISERTIB SODIUM | ALISERTIB | MLN-8237
Max Phase 3
Trade Names
Molecular Formula C27H20ClFN4O4

Additional synonyms for CHEMBL483158 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(=O)O)c(OC)c4)nc3c5ccc(Cl)cc ...
Download SMILES
Standard InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-1 ...
Download InChI
Standard InChI Key ZLHFILGSQDJULK-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL483158

Molecule Features

CHEMBL483158 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Lymphoma, T-Cell, PeripheralD016411EFO:0000211unspecified peripheral T-cell lymphoma3ClinicalTrials
Small Cell Lung CarcinomaD055752EFO:0000702small cell lung carcinoma2ClinicalTrials
Burkitt LymphomaD002051EFO:0000309Burkitts lymphoma1ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma1ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome2ClinicalTrials
Head and Neck NeoplasmsD006258EFO:0006859head and neck malignant neoplasia1ClinicalTrials
Lymphoma, Large B-Cell, DiffuseD016403EFO:0000403diffuse large B-cell lymphoma1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
Lymphoma, Mantle-CellD020522EFO:1001469Mantle cell lymphoma1ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000673prostate adenocarcinoma2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma1ClinicalTrials
NeuroblastomaD009447EFO:0000621neuroblastoma1ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov ALISERTIB
The Cochrane Collaboration ALISERTIB

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 CHEMBL483158. 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 0.975
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.417

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 0.987
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.739
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.292

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
518.9 518.1157 5.75 6 105.93 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 2 8 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.07 2.06 4.5 1.58 4 37 0.33

Structural Alerts

There are no structural alerts for CHEMBL483158

Compound Cross References

ChemSpider ChemSpider:ZLHFILGSQDJULK-UHFFFAOYSA-N
PubChem SID: 103905632 SID: 137276087 SID: 174006392

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL483158



BindingDB 50277545
ChEBI 125628
DrugBank DB05220
eMolecules 31231103
EPA CompTox Dashboard DTXSID30145539
FDA SRS T66ES73M18
Guide to Pharmacology 7790
IBM Patent System 8A5C2A571C58BBB5ECA8F832F2E23F55
LINCS LSM-37184
MolPort MolPort-009-679-457
Nikkaji J2.850.350D
PDBe A5B
PharmGKB PA166165015
PubChem 24771867
PubChem: Drugs of the Future 123055410
PubChem: Thomson Pharma 49693830
Selleck MLN8237
SureChEMBL SCHEMBL855823
ZINC ZINC000040939534

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