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Compound Detail

CHEMBL5633067

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COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633067
Phase Preclinical
Structure Type MOL
InChI Key DFSDQJWWAXBBHO-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
21
PK Parameters
15
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.02
ALogP
10
HBA
1
HBD
118.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FN3O7S
MW 467.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.97

Activity Summary

IC50 5 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.72 8.965 0.2 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1919.0 ng.hr.mL-1 Rattus norvegicus
AUC 1923.0 ng.hr.mL-1 Rattus norvegicus
AUC 1531.0 ng.hr.mL-1 Rattus norvegicus
AUC 1542.0 ng.hr.mL-1 Rattus norvegicus
CL 17.4 mL.min-1.kg-1 Rattus norvegicus
CL 33.4 mL.min-1.g-1 Mus musculus
CL 53.6 mL.min-1.kg-1 Mus musculus
CL 132.0 mL.min-1.kg-1 Mus musculus
Cmax 0.444 ug.mL-1 Rattus norvegicus
F 32.0 % Rattus norvegicus
MRT 1.16 hr Rattus norvegicus
MRT 2.48 hr Rattus norvegicus
T1/2 0.93 hr Rattus norvegicus
T1/2 0.81 hr Rattus norvegicus
T1/2 0.4933 hr Mus musculus
T1/2 8.0 hr -
T1/2 8.0 hr -
T1/2 24.0 hr -
T1/2 12.0 hr -
Tmax 2.33 hr Rattus norvegicus
Vd 1.4 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.19 nM 9.72 Irreversible covalent inhibition of recombinant full length EGFR (unknown origin... 37499291
Epidermal growth factor receptor IC50 = 0.25 nM 9.6 Inhibition of EGFR C797S mutant (unknown origin) by kinomescan analysis 37499291
Epidermal growth factor receptor IC50 = 0.83 nM 9.08 Irreversible covalent inhibition of recombinant full length EGFR (unknown origin... 37499291
Epidermal growth factor receptor IC50 = 35.1 nM 7.46 Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 r... 37499291

Literature References

PubMed DOI Target Context # Activities
37499291 10.1016/j.ejmech.2023.115671 ADMET 25
37499291 10.1016/j.ejmech.2023.115671 Epidermal growth factor receptor 15
37499291 10.1016/j.ejmech.2023.115671 No relevant target 4
37499291 10.1016/j.ejmech.2023.115671 Cytochrome P450 1A2 2
37499291 10.1016/j.ejmech.2023.115671 Cytochrome P450 2C9 2
37499291 10.1016/j.ejmech.2023.115671 Cytochrome P450 2C19 2
37499291 10.1016/j.ejmech.2023.115671 Cytochrome P450 2D6 2
37499291 10.1016/j.ejmech.2023.115671 Cytochrome P450 3A4 2
37499291 10.1016/j.ejmech.2023.115671 Voltage-gated inwardly rectifying potassium channel KCNH2 2
37499291 10.1016/j.ejmech.2023.115671 HCC827 2
37499291 10.1016/j.ejmech.2023.115671 BaF3 1
37499291 10.1016/j.ejmech.2023.115671 NCI-H3255 1
37499291 10.1016/j.ejmech.2023.115671 NCI-H1975 1
37499291 10.1016/j.ejmech.2023.115671 A-431 1
37499291 10.1016/j.ejmech.2023.115671 HEK293 1

Data from ChEMBL 36 via Core Engine