SILMITASERTIB

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Synonyms
Status
Molecule Category Free-form
UNII C6RWP0N0L2
EPA CompTox DTXSID40143602

Structure

InChI Key MUOKSQABCJCOPU-UHFFFAOYSA-N
Smiles O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChI
InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12ClN3O2
Molecular Weight 349.78
AlogP 4.88
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 75.11
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Casein kinase II alpha inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- - - - 90
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PDHK subfamily
- - - - 90
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- - - - 90
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- 17-17 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PIM family
- 46-186 - - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- 4 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 56-56 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- 0.55-41 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- 6.4-7 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- 45-45 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- 0.3-552 0.56-0.5623 0.22-0.38 98.53-100
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase IKK family
- 35-35 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 35-55 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 0.3-100 - 0.22-0.38 98.53-100
Enzyme Oxidoreductase
- - - - 61
Epigenetic regulator Reader Bromodomain
- - - - 7.14
Other cytosolic protein
- 56-56 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3-552 0.56-0.5623 0.22-0.38 7.14-100

Target Conservation

Protein: Casein kinase II alpha
Description: Casein kinase II subunit alpha
Organism : Homo sapiens
P68400 ENSG00000101266

Cross References

Resources Reference
ChEMBL CHEMBL1230165
DrugBank DB15408
FDA SRS C6RWP0N0L2
Guide to Pharmacology 8126
PDB 3NG
SureChEMBL SCHEMBL629082
ZINC ZINC000058638454
CONTENTS