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Compound Detail

CHEMBL5583875

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O=S(=O)(Nc1ccccc1Nc1nc(Nc2cccc3[nH]cnc23)ncc1Cl)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5583875
Phase Preclinical
Structure Type MOL
InChI Key JDKAAZZKSWNKMQ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
4.40
ALogP
7
HBA
4
HBD
124.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN7O2S
MW 455.93
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

IC50 4 meas. best 9.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 9.87 9.87 0.1 1
BaF3
CHEMBL614524
 IC50 9.76 9.74 0.2 2
NCI-H1975
CHEMBL614348
 IC50 9.63 9.63 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.134 nM 9.87 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
BaF3 IC50 = 0.175 nM 9.76 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/L858R/T... 38908104
BaF3 IC50 = 0.191 nM 9.72 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/Del19/T... 38908104
NCI-H1975 IC50 = 0.236 nM 9.63 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