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Compound Detail

CHEMBL5595484

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CN1CCCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(=O)(=O)C4CC4)n3)cc2NS(=O)(=O)C2CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595484
Phase Preclinical
Structure Type MOL
InChI Key RONGCMMEOYAMPB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

647.2
MW (Da)
4.57
ALogP
10
HBA
4
HBD
148.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35ClN8O4S2
MW 647.23
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.49

Activity Summary

IC50 4 meas. best 9.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 9.75 9.75 0.2 1
NCI-H1975
CHEMBL614348
 IC50 9.63 9.63 0.2 1
BaF3
CHEMBL614524
 IC50 9.39 9.385 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.177 nM 9.75 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
NCI-H1975 IC50 = 0.232 nM 9.63 Antiproliferative activity against human NCI-H1975 cells harboring EGFR double m... 38908104
BaF3 IC50 = 0.407 nM 9.39 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/Del19/T... 38908104
BaF3 IC50 = 0.413 nM 9.38 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/L858R/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