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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL494089
CHEMBL494089
Compound Name GSK-690693
ChEMBL Synonyms GSK-690693
Max Phase 1
Trade Names
Molecular Formula C21H27N7O3

Additional synonyms for CHEMBL494089 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
Standard InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11 ...
Download InChI
Standard InChI Key KGPGFQWBCSZGEL-ZDUSSCGKSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL494089

Molecule Features

CHEMBL494089 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
Protein kinase C (PKC) inhibitor Protein kinase C (PKC) PubMed
Serine/threonine-protein kinase AKT inhibitor Serine/threonine-protein kinase AKT PubMed
cAMP-dependent protein kinase (PKA) inhibitor cAMP-dependent protein kinase (PKA) PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials

Clinical Data

ClinicalTrials.gov GSK-690693
The Cochrane Collaboration GSK-690693

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 CHEMBL494089. 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
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 1.000
CHEMBL4237 Ribosomal protein S6 kinase alpha 5 Homo sapiens 1.000
CHEMBL2553 Ribosomal protein S6 kinase alpha 1 Homo sapiens 1.000
CHEMBL2431 Serine/threonine-protein kinase AKT2 Homo sapiens 1.000
CHEMBL4282 Serine/threonine-protein kinase AKT Homo sapiens 1.000
CHEMBL3231 Rho-associated protein kinase 1 Homo sapiens 1.000
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 1.000
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 0.993
CHEMBL4225 Dual specificity protein kinase CLK2 Homo sapiens 0.312



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 1.000
CHEMBL4237 Ribosomal protein S6 kinase alpha 5 Homo sapiens 1.000
CHEMBL2553 Ribosomal protein S6 kinase alpha 1 Homo sapiens 1.000
CHEMBL2431 Serine/threonine-protein kinase AKT2 Homo sapiens 1.000
CHEMBL3231 Rho-associated protein kinase 1 Homo sapiens 1.000
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 1.000
CHEMBL4282 Serine/threonine-protein kinase AKT Homo sapiens 1.000
CHEMBL4487 Serine/threonine-protein kinase PAK 2 Homo sapiens 1.000
CHEMBL5941 Serine/threonine-protein kinase MST4 Homo sapiens 1.000
CHEMBL3032 Protein kinase N2 Homo sapiens 1.000
CHEMBL5698 NUAK family SNF1-like kinase 2 Homo sapiens 0.999
CHEMBL3125 Ribosomal protein S6 kinase alpha 4 Homo sapiens 0.998
CHEMBL4577 Homeodomain-interacting protein kinase 3 Homo sapiens 0.997
CHEMBL5914 Mitogen-activated protein kinase kinase kinase 2 Homo sapiens 0.994
CHEMBL5699 Serine/threonine-protein kinase SIK2 Homo sapiens 0.994
CHEMBL5427 Homeodomain-interacting protein kinase 1 Homo sapiens 0.993
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 0.988
CHEMBL4576 Homeodomain-interacting protein kinase 2 Homo sapiens 0.974
CHEMBL5579 Citron Rho-interacting kinase Homo sapiens 0.968
CHEMBL3384 Protein kinase N1 Homo sapiens 0.958

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
425.5 425.2175 1.58 5 137.14 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.11 9.77 2.01 -.27 3 31 0.52

Structural Alerts

There are 2 structural alerts for CHEMBL494089. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KGPGFQWBCSZGEL-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL494089



BindingDB 25013
ChEBI 90677
DrugBank DB12745
eMolecules 31507546
EPA CompTox Dashboard DTXSID60239551
FDA SRS GWH480321B
Guide to Pharmacology 5196
IBM Patent System 049BFEA5EB8CFCC7F08495C19E65C8BB
MolPort MolPort-023-293-532
Nikkaji J2.843.857E
PDBe G93
PubChem 16725726
PubChem: Thomson Pharma 26681942
Selleck GSK690693
SureChEMBL SCHEMBL310452
ZINC ZINC000034285211

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