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Compound Detail

CHEMBL5595361

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Cn1cnc2ccc(Nc3ncc(Br)c(Nc4ccccc4NS(=O)(=O)C4CC4)n3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595361
Phase Preclinical
Structure Type MOL
InChI Key CTIZNNUGNZWGEH-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

514.4
MW (Da)
4.52
ALogP
8
HBA
3
HBD
113.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20BrN7O2S
MW 514.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.53

Activity Summary

IC50 4 meas. best 10.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 10.24 10.24 0.1 1
BaF3
CHEMBL614524
 IC50 9.99 9.965 0.1 2
NCI-H1975
CHEMBL614348
 IC50 9.9 9.9 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.057 nM 10.24 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
BaF3 IC50 = 0.103 nM 9.99 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/L858R/T... 38908104
BaF3 IC50 = 0.115 nM 9.94 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/Del19/T... 38908104
NCI-H1975 IC50 = 0.127 nM 9.9 Antiproliferative activity against human NCI-H1975 cells harboring EGFR double m... 38908104

Literature References

PubMed DOI Target Context # Activities
38908104 10.1016/j.ejmech.2024.116590 BaF3 2
38908104 10.1016/j.ejmech.2024.116590 NCI-H1975 1
38908104 10.1016/j.ejmech.2024.116590 PC-9 1

Data from ChEMBL 36 via Core Engine