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Compound Detail

CHEMBL4798177

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C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798177
Phase Preclinical
Structure Type MOL
InChI Key XLUPXFVZMAQDMF-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

576.7
MW (Da)
5.06
ALogP
10
HBA
2
HBD
100.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33FN8O2S
MW 576.70
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.74

Activity Summary

IC50 6 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.37 7.21 43.1 2
U-87 MG
CHEMBL614247
 IC50 5.55 5.55 2800.0 1
A-431
CHEMBL614069
 IC50 5.4 5.4 4000.0 1
NCI-H1975
CHEMBL614348
 IC50 5.27 5.27 5400.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 43.1 nM 7.37 Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 resi... 31869655
Epidermal growth factor receptor IC50 = 89.3 nM 7.05 Inhibition of wild type N-terminal GST-tagged human EGFR cytoplasmic domain (669... 31869655
U-87 MG IC50 = 2800.0 nM 5.55 Antiproliferative activity against human U-87MG cells harboring wild type EGFR a... 31869655
A-431 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human A-431 cells harboring wild type EGFR as... 31869655
NCI-H1975 IC50 = 5400.0 nM 5.27 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 31869655
Unchecked IC50 = 18000.0 nM 4.75 Antiproliferative activity against human U87MG Human EGFR vIII cells overexpress... 31869655

Literature References

PubMed DOI Target Context # Activities
31869655 10.1016/j.ejmech.2019.111966 NCI-H1975 13
31869655 10.1016/j.ejmech.2019.111966 Epidermal growth factor receptor 4
31869655 10.1016/j.ejmech.2019.111966 Unchecked 2
31869655 10.1016/j.ejmech.2019.111966 Receptor tyrosine-protein kinase erbB-2 1
31869655 10.1016/j.ejmech.2019.111966 BDNF/NT-3 growth factors receptor 1
31869655 10.1016/j.ejmech.2019.111966 Hepatocyte growth factor receptor 1
31869655 10.1016/j.ejmech.2019.111966 Mitogen-activated protein kinase 9 1
31869655 10.1016/j.ejmech.2019.111966 Tyrosine-protein kinase Lck 1
31869655 10.1016/j.ejmech.2019.111966 Vascular endothelial growth factor receptor 2 1
31869655 10.1016/j.ejmech.2019.111966 Tyrosine-protein kinase JAK2 1
31869655 10.1016/j.ejmech.2019.111966 Insulin-like growth factor 1 receptor 1
31869655 10.1016/j.ejmech.2019.111966 Tyrosine-protein kinase Fyn 1
31869655 10.1016/j.ejmech.2019.111966 Receptor tyrosine-protein kinase erbB-4 1
31869655 10.1016/j.ejmech.2019.111966 Macrophage colony-stimulating factor 1 receptor 1
31869655 10.1016/j.ejmech.2019.111966 Tyrosine-protein kinase BTK 1
31869655 10.1016/j.ejmech.2019.111966 Serine/threonine-protein kinase B-raf 1
31869655 10.1016/j.ejmech.2019.111966 Aurora kinase B 1
31869655 10.1016/j.ejmech.2019.111966 ALK tyrosine kinase receptor 1
31869655 10.1016/j.ejmech.2019.111966 U-87 MG 1
31869655 10.1016/j.ejmech.2019.111966 A-431 1

Data from ChEMBL 36 via Core Engine