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Compound Detail

CHEMBL5593280

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O=S(=O)(Nc1ccccc1Nc1nc(Nc2cccc3[nH]ccc23)ncc1Cl)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593280
Phase Preclinical
Structure Type MOL
InChI Key RAACHHPFUIXXQL-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.9
MW (Da)
5.00
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN6O2S
MW 454.94
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

IC50 4 meas. best 9.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 9.91 9.91 0.1 1
BaF3
CHEMBL614524
 IC50 9.73 9.72 0.2 2
NCI-H1975
CHEMBL614348
 IC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.123 nM 9.91 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
BaF3 IC50 = 0.185 nM 9.73 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/Del19/T... 38908104
BaF3 IC50 = 0.196 nM 9.71 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/L858R/T... 38908104
NCI-H1975 IC50 = 0.891 nM 9.05 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