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Compound Detail

CHEMBL5594458

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CN(C)C1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4NS(=O)(=O)C4CC4)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594458
Phase Preclinical
Structure Type MOL
InChI Key VOXOVZCMMLUTQE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

586.6
MW (Da)
5.16
ALogP
8
HBA
3
HBD
102.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32BrN7O2S
MW 586.56
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.57

Activity Summary

IC50 4 meas. best 10.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 10.48 10.48 0.0 1
NCI-H1975
CHEMBL614348
 IC50 10.36 10.36 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.033 nM 10.48 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
NCI-H1975 IC50 = 0.044 nM 10.36 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