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Compound Detail

CHEMBL5584002

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O=S(=O)(Nc1ccccc1Nc1nc(Nc2cccc3[nH]ccc23)ncc1Br)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5584002
Phase Preclinical
Structure Type MOL
InChI Key ZPLGYOYQZKNQHL-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
5.11
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19BrN6O2S
MW 499.39
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

IC50 4 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 10.05 10.05 0.1 1
BaF3
CHEMBL614524
 IC50 9.91 9.855 0.1 2
NCI-H1975
CHEMBL614348
 IC50 9.78 9.78 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.089 nM 10.05 Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... 38908104
BaF3 IC50 = 0.124 nM 9.91 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/L858R/T... 38908104
BaF3 IC50 = 0.159 nM 9.8 Antiproliferative activity against mouse BaF3 cells harboring EGFR C797S/Del19/T... 38908104
NCI-H1975 IC50 = 0.165 nM 9.78 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