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Compound Detail

CHEMBL5591001

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CN(C)CCN(C)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591001
Phase Preclinical
Structure Type MOL
InChI Key ATXWIYRAVWCGQN-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

516.1
MW (Da)
4.52
ALogP
8
HBA
3
HBD
102.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClN7O2S
MW 516.07
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.64

Activity Summary

IC50 4 meas. best 10.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 10.62 10.585 0.0 2
PC-9
CHEMBL614102
 IC50 10.21 10.21 0.1 1
NCI-H1975
CHEMBL614348
 IC50 9.91 9.91 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 0.024 nM 10.62 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/Del19/T... 38908104
BaF3 IC50 = 0.028 nM 10.55 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/L858R/T... 38908104
PC-9 IC50 = 0.061 nM 10.21 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
NCI-H1975 IC50 = 0.123 nM 9.91 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