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Compound Detail

CHEMBL4866162

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COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(NCc3ccc(S(=O)(=O)F)cc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866162
Phase Preclinical
Structure Type MOL
InChI Key LMSBIEPRLPVMLY-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

640.1
MW (Da)
5.56
ALogP
10
HBA
3
HBD
128.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31ClFN7O4S
MW 640.14
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.82 7.695 1.5 6
BaF3
CHEMBL614524
 IC50 6.96 6.63 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.5 nM 8.82 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluore... 34464874
Epidermal growth factor receptor IC50 = 2.8 nM 8.55 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluore... 34464874
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluore... 34464874
Epidermal growth factor receptor IC50 = 30.0 nM 7.52 Inhibition of wild type EGFR (unknown origin) using fluoresceine-labelled poly-G... 34464874
Epidermal growth factor receptor IC50 = 110.0 nM 6.96 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluore... 34464874
BaF3 IC50 = 110.0 nM 6.96 Cytotoxicity against mouse BaF3 cells expressing EGFR L858R mutant assessed as r... 36417820
Epidermal growth factor receptor IC50 = 210.0 nM 6.68 Inhibition of wild type EGFR (unknown origin) using fluoresceine-labelled poly-G... 34464874
BaF3 IC50 = 500.0 nM 6.3 Cytotoxicity against mouse BaF3 cells harboring EGFR L858R/T790M/C797S triple mu... 34464874

Literature References

PubMed DOI Target Context # Activities
34464874 10.1016/j.ejmech.2021.113786 Epidermal growth factor receptor 18
34464874 10.1016/j.ejmech.2021.113786 RAC-beta serine/threonine-protein kinase 2
36417820 10.1016/j.ejmech.2022.114900 BaF3 2
34464874 10.1016/j.ejmech.2021.113786 BaF3 2
34464874 10.1016/j.ejmech.2021.113786 Proto-oncogene tyrosine-protein kinase Src 2
34464874 10.1016/j.ejmech.2021.113786 Tyrosine-protein kinase Lck 2
34464874 10.1016/j.ejmech.2021.113786 Tyrosine-protein kinase Blk 2
34464874 10.1016/j.ejmech.2021.113786 Cyclin-dependent kinase 5 2
34464874 10.1016/j.ejmech.2021.113786 Cyclin-dependent kinase 2 2
34464874 10.1016/j.ejmech.2021.113786 Aurora kinase A 2
34464874 10.1016/j.ejmech.2021.113786 AMP-activated protein kinase, AMPK 2
34464874 10.1016/j.ejmech.2021.113786 Mitogen-activated protein kinase 3 1
34464874 10.1016/j.ejmech.2021.113786 Fibroblast growth factor receptor 4 1
34464874 10.1016/j.ejmech.2021.113786 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
34464874 10.1016/j.ejmech.2021.113786 Tyrosine-protein kinase JAK1 1
34464874 10.1016/j.ejmech.2021.113786 Mitogen-activated protein kinase 14 1
34464874 10.1016/j.ejmech.2021.113786 Platelet-derived growth factor receptor alpha 1
34464874 10.1016/j.ejmech.2021.113786 Rho-associated protein kinase 1 1
34464874 10.1016/j.ejmech.2021.113786 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine