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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL513909
CHEMBL513909
Compound Name BI-2536
ChEMBL Synonyms BI-2536
Max Phase 2
Trade Names
Molecular Formula C28H39N7O3

Additional synonyms for CHEMBL513909 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N( ...
Download SMILES
Standard InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23) ...
Download InChI
Standard InChI Key XQVVPGYIWAGRNI-JOCHJYFZSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • Clinical Candidates
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL513909

Molecule Features

CHEMBL513909 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 PLK1 inhibitor Serine/threonine-protein kinase PLK1 PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
Small Cell Lung CarcinomaD055752EFO:0000702small cell lung carcinoma2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0003860pancreatic neoplasm2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000673prostate adenocarcinoma2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma1ClinicalTrials

Clinical Data

ClinicalTrials.gov BI-2536
The Cochrane Collaboration BI-2536

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 CHEMBL513909. 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
CHEMBL3024 Serine/threonine-protein kinase PLK1 Homo sapiens 1.000
CHEMBL5938 Serine/threonine-protein kinase PLK2 Homo sapiens 1.000
CHEMBL5332 Mitogen-activated protein kinase 7 Homo sapiens 1.000
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 1.000
CHEMBL3983 Dual specificity protein kinase TTK Homo sapiens 1.000
CHEMBL1957 Insulin-like growth factor I receptor Homo sapiens 0.980
CHEMBL4355 Serine/threonine-protein kinase GAK Homo sapiens 0.945
CHEMBL1981 Insulin receptor Homo sapiens 0.910
CHEMBL3863 Protein kinase C mu Homo sapiens 0.328



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3024 Serine/threonine-protein kinase PLK1 Homo sapiens 1.000
CHEMBL5332 Mitogen-activated protein kinase 7 Homo sapiens 1.000
CHEMBL5938 Serine/threonine-protein kinase PLK2 Homo sapiens 1.000
CHEMBL3983 Dual specificity protein kinase TTK Homo sapiens 1.000
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 1.000
CHEMBL4355 Serine/threonine-protein kinase GAK Homo sapiens 0.976
CHEMBL1981 Insulin receptor Homo sapiens 0.973
CHEMBL1957 Insulin-like growth factor I receptor Homo sapiens 0.971
CHEMBL5701 Serine/threonine-protein kinase TAO3 Homo sapiens 0.900
CHEMBL3863 Protein kinase C mu Homo sapiens 0.614
CHEMBL4900 Serine/threonine-protein kinase D2 Homo sapiens 0.563
CHEMBL4202 Serine/threonine-protein kinase 2 Homo sapiens 0.385
CHEMBL3981 Serine/threonine-protein kinase 10 Homo sapiens 0.276
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 0.270

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
521.7 521.3114 3.56 7 102.93 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.66 3 1.72 2 38 0.57

Structural Alerts

There are no structural alerts for CHEMBL513909

Compound Cross References

ChemSpider ChemSpider:XQVVPGYIWAGRNI-JOCHJYFZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513909



BindingDB 25121
Brenda 4412 77552 27089 24933 194358
ChemicalBook CB31562104
eMolecules 31507631
EPA CompTox Dashboard DTXSID20226442
FDA SRS 4LJG22T9C6
Guide to Pharmacology 5666
IBM Patent System 31CC8A810D8FB6A82DFE7CB468ADDE3A
LINCS LSM-1041
MolPort MolPort-009-679-384
Nikkaji J2.503.787A
PDBe R78
PubChem 11364421
PubChem: Thomson Pharma 16456896
Selleck BI-2536
SureChEMBL SCHEMBL372489
ZINC ZINC000013986815

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