ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL402548
CHEMBL402548
Compound Name DANUSERTIB
ChEMBL Synonyms PHA-739358 | Danusertib
Max Phase 2
Trade Names
Molecular Formula C26H30N6O3

Additional synonyms for CHEMBL402548 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c ...
Download SMILES
Standard InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11- ...
Download InChI
Standard InChI Key XKFTZKGMDDZMJI-HSZRJFAPSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • K4DD Project
  • MMV Pathogen Box
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL402548

Molecule Features

CHEMBL402548 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer 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 inhibitor Serine/threonine-protein kinase Aurora PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
LeukemiaD007938EFO:0000565leukemia2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma2ClinicalTrials

Clinical Data

ClinicalTrials.gov DANUSERTIB
The Cochrane Collaboration DANUSERTIB

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 CHEMBL402548. 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
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.972
CHEMBL3935 Serine/threonine-protein kinase Aurora-C Homo sapiens 0.594
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.511

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.986
CHEMBL3935 Serine/threonine-protein kinase Aurora-C Homo sapiens 0.679
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.489

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
474.6 474.2379 2.64 6 93.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13 7.63 1.02 .58 3 35 0.57

Structural Alerts

There are no structural alerts for CHEMBL402548

Compound Cross References

ChemSpider ChemSpider:XKFTZKGMDDZMJI-HSZRJFAPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL402548



ACToR 827318-97-8
BindingDB 12985 209858
Brenda 168367
ChEBI 94490
DrugBank DB11778
eMolecules 31229903
FDA SRS M3X659D0FY
Guide to Pharmacology 7937
IBM Patent System A0AEF412AED715C2B84075202664FA76 9F79236B15817A7A7747A2A5F63B42A9
LINCS LSM-5253
MolPort MolPort-009-679-390
Nikkaji J3.038.860G
PDBe 627
PubChem 11442891
PubChem: Drugs of the Future 57304411
PubChem: Thomson Pharma 16541138
Selleck PHA-739358(Danusertib)
SureChEMBL SCHEMBL466509
ZINC ZINC000006718723

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