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Compound Detail

CHEMBL5595478

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CCS(=O)(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCC(N(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595478
Phase Preclinical
Structure Type MOL
InChI Key WDSHCGQYRBVSKT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

693.7
MW (Da)
4.92
ALogP
10
HBA
4
HBD
148.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37BrN8O4S2
MW 693.69
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.67

Activity Summary

IC50 4 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 10.07 10.07 0.1 1
NCI-H1975
CHEMBL614348
 IC50 9.57 9.57 0.3 1
BaF3
CHEMBL614524
 IC50 9.22 9.215 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.085 nM 10.07 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
NCI-H1975 IC50 = 0.266 nM 9.57 Antiproliferative activity against human NCI-H1975 cells harboring EGFR double m... 38908104
BaF3 IC50 = 0.608 nM 9.22 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/Del19/T... 38908104
BaF3 IC50 = 0.613 nM 9.21 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