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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1908394
CHEMBL1908394
Compound Name GSK-461364
ChEMBL Synonyms GSK-461364A | GSK-461364
Max Phase 1
Trade Names
Molecular Formula C27H28F3N5O2S

Additional synonyms for CHEMBL1908394 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](Oc1cc(sc1C(=O)N)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5 ...
Download SMILES
Standard InChI InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37 ...
Download InChI
Standard InChI Key ZHJGWYRLJUCMRT-QGZVFWFLSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1908394

Molecule Features

CHEMBL1908394 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma1ClinicalTrials

Clinical Data

ClinicalTrials.gov GSK-461364
The Cochrane Collaboration GSK-461364

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 CHEMBL1908394. 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
CHEMBL4897 Serine/threonine-protein kinase PLK3 Homo sapiens 1.000
CHEMBL3835 Serine/threonine-protein kinase NEK2 Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3024 Serine/threonine-protein kinase PLK1 Homo sapiens 1.000
CHEMBL4897 Serine/threonine-protein kinase PLK3 Homo sapiens 1.000
CHEMBL3835 Serine/threonine-protein kinase NEK2 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
543.6 543.1916 5.09 7 76.62 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 7 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.56 1.45 1.03 4 38 0.35

Structural Alerts

There are no structural alerts for CHEMBL1908394

Compound Cross References

ChemSpider ChemSpider:ZHJGWYRLJUCMRT-QGZVFWFLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1908394



BindingDB 50355500
ChEBI 91333
eMolecules 36516776
EPA CompTox Dashboard DTXSID60239197
FDA SRS 8QO27TK6Q4
Guide to Pharmacology 5684
IBM Patent System 10D53FDE48969885EB120C37DBC3CDFE
LINCS LSM-1013
MolPort MolPort-016-633-304
Nikkaji J2.636.663A
PubChem 15983966
PubChem: Thomson Pharma 24263067
Selleck GSK461364
SureChEMBL SCHEMBL310080
ZINC ZINC000043154472

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