TAK-285

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Synonyms
Status
Molecule Category UNKNOWN
UNII 70CCB438L6
EPA CompTox DTXSID10236136

Structure

InChI Key ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
Smiles CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChI
InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25ClF3N5O3
Molecular Weight 547.97
AlogP 5.92
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 101.3
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Bioactivity

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed DOI
Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Receptor protein-tyrosine kinase erbB-2
Description: Receptor tyrosine-protein kinase erbB-2
Organism : Homo sapiens
P04626 ENSG00000141736
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 1700 - - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 1100 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- 4700 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 1-8400 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- 4200 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 2400 - - -
Assay Description Organism Bioactivity Reference
Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting Homo sapiens 17.0 nM
Inhibition of human N-terminus peptide (DYKDDDD)-tagged EGFR expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting Homo sapiens 23.0 nM
Inhibition of N-terminus peptide (DYKDDDD)-tagged HER4 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting None 260.0 nM
Inhibition of human wild type EGFR expressed in Sf9 cells using [gamma32P]-ATP after 10 mins by scintillation counting Homo sapiens 4.0 nM
Inhibition of human N-terminal DYKDDDD-tagged EGFR cytoplasmic domain (669 to 1210) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis Homo sapiens 23.0 nM
Inhibition of human N-terminal DYKDDDD-tagged HER2 cytoplasmic domain (676 to 1255) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis Homo sapiens 17.0 nM
Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay Homo sapiens 1.0 nM
Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay Homo sapiens 3.0 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 677.0 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 816.0 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 72.97 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -1.57 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 0.7563 %
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 28.42 % 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 14.67 % 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 14.67 % 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 28.42 %
Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins in presence of XL665-labeled streptavidin by HTRF assay Homo sapiens 311.0 nM
Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay Homo sapiens 9.1 nM

Cross References

Resources Reference
ChEMBL CHEMBL1614725
FDA SRS 70CCB438L6
PDB 03P
PubChem 11620908
SureChEMBL SCHEMBL982278
ZINC ZINC000064746555
CONTENTS