PIMASERTIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII 6ON9RK82AL
EPA CompTox DTXSID40152870

Structure

InChI Key VIUAUNHCRHHYNE-JTQLQIEISA-N
Smiles O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChI
InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15FIN3O3
Molecular Weight 431.21
AlogP 1.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 94.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Bioactivity

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR Other PubMed
Protein: Dual specificity mitogen-activated protein kinase kinase 2
Description: Dual specificity mitogen-activated protein kinase kinase 2
Organism : Homo sapiens
P36507 ENSG00000126934
Protein: Dual specificity mitogen-activated protein kinase kinase 1
Description: Dual specificity mitogen-activated protein kinase kinase 1
Organism : Homo sapiens
Q02750 ENSG00000169032
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - - - 10
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 2-3 - - -
Assay Description Organism Bioactivity Reference
Inhibition of MEK1 (unknown origin) Homo sapiens 3.39 nM
Inhibition of MEK1 in human COLO205 cells Homo sapiens 1.81 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 11.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 29.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 38.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 53.21 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 33.18 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -1.36 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 4.014 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.28 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.22 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.22 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.28 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.22 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.22 %
Inhibition of AURKB in human HEK293T cells assessed as reduction in cell viability at 10 uM measured after 48 hrs relative to control Homo sapiens 10.0 %

Cross References

Resources Reference
ChEBI 94793
ChEMBL CHEMBL2107832
DrugBank DB14904
FDA SRS 6ON9RK82AL
Guide to Pharmacology 7872
PDB QOA
PubChem 44187362
SureChEMBL SCHEMBL2720659
ZINC ZINC000038226009
CONTENTS