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Compound Detail

CHEMBL5595788

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CN(C)C1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4NS(=O)(=O)C4CC4)n3)cc2NS(=O)(=O)C2CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595788
Phase Preclinical
Structure Type MOL
InChI Key VQFPIPVZBXLZAL-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

705.7
MW (Da)
5.06
ALogP
10
HBA
4
HBD
148.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37BrN8O4S2
MW 705.71
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -1.37

Activity Summary

IC50 4 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 9.8 9.8 0.2 1
NCI-H1975
CHEMBL614348
 IC50 9.71 9.71 0.2 1
BaF3
CHEMBL614524
 IC50 9.4 9.395 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.158 nM 9.8 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
NCI-H1975 IC50 = 0.195 nM 9.71 Antiproliferative activity against human NCI-H1975 cells harboring EGFR double m... 38908104
BaF3 IC50 = 0.398 nM 9.4 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/L858R/T... 38908104
BaF3 IC50 = 0.41 nM 9.39 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/Del19/T... 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