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Compound Detail

CHEMBL5542205

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C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ncc(C5CC5)o4)c3)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542205
Phase Preclinical
Structure Type MOL
InChI Key SVLLKLFGGWAXTK-OKHPUOTASA-N
6
Targets
11
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.61
ALogP
6
HBA
0
HBD
77.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27N5O2
MW 477.57
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.55

Activity Summary

IC50 11 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.22 6.946 6.0 5
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 8.05 8.05 9.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.0 8.0 10.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.77 7.77 17.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.51 7.51 31.0 1
Unchecked
CHEMBL612545
 IC50 7.26 7.215 55.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 214.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic ... 38770784
Receptor tyrosine-protein kinase erbB-4 IC50 = 9.0 nM 8.05 Inhibition of ERBB4 (unknown origin) 38770784
Tyrosine-protein kinase BTK IC50 = 10.0 nM 8.0 Inhibition of BTK (unknown origin) 38770784
Cytoplasmic tyrosine-protein kinase BMX IC50 = 17.0 nM 7.77 Inhibition of BMX (unknown origin) 38770784
Receptor tyrosine-protein kinase erbB-2 IC50 = 31.0 nM 7.51 Inhibition of ERBB2 (unknown origin) 38770784
Unchecked IC50 = 55.0 nM 7.26 Inhibition of EGFR Ex20ins NPG mutant (unknown origin) transfected in human NCI-... 38770784
Unchecked IC50 = 67.0 nM 7.17 Inhibition of EGFR Ex20ins ASV mutant (unknown origin) transfected in human NCI-... 38770784
Epidermal growth factor receptor IC50 = 85.0 nM 7.07 Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation trans... 38770784
Epidermal growth factor receptor IC50 = 89.0 nM 7.05 Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation trans... 38770784
Epidermal growth factor receptor IC50 = 340.0 nM 6.47 Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in huma... 38770784
Epidermal growth factor receptor IC50 = 1200.0 nM 5.92 Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in huma... 38770784

Literature References

PubMed DOI Target Context # Activities
38770784 10.1021/acs.jmedchem.4c00227 Epidermal growth factor receptor 12
38770784 10.1021/acs.jmedchem.4c00227 Unchecked 9
38770784 10.1021/acs.jmedchem.4c00227 ADMET 6
38770784 10.1021/acs.jmedchem.4c00227 Tyrosine-protein kinase BTK 2
38770784 10.1021/acs.jmedchem.4c00227 Receptor tyrosine-protein kinase erbB-4 2
38770784 10.1021/acs.jmedchem.4c00227 Cytoplasmic tyrosine-protein kinase BMX 2
38770784 10.1021/acs.jmedchem.4c00227 Receptor tyrosine-protein kinase erbB-2 2
38770784 10.1021/acs.jmedchem.4c00227 No relevant target 1
38770784 10.1021/acs.jmedchem.4c00227 TRAF2 and NCK-interacting protein kinase 1
38770784 10.1021/acs.jmedchem.4c00227 Misshapen-like kinase 1 1
38770784 10.1021/acs.jmedchem.4c00227 Tyrosine-protein kinase Blk 1

Data from ChEMBL 36 via Core Engine