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Compound Detail

CHEMBL4782898

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CN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782898
Phase Preclinical
Structure Type MOL
InChI Key MQFZKUSXQILHFQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.96
ALogP
8
HBA
2
HBD
86.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23FN6O2S
MW 502.58
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.75

Activity Summary

IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L02
CHEMBL4296457
 IC50 5.08 5.08 8370.0 1
NCI-H1975
CHEMBL614348
 IC50 4.84 4.84 14510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L02 IC50 = 8370.0 nM 5.08 Cytotoxicity against human L0-2 cells assessed as reduction in cell viability me... 32402937
NCI-H1975 IC50 = 14510.0 nM 4.84 Antiproliferative activity against human H1975 cells harboring EGFR L858R/T790M ... 32402937

Literature References

PubMed DOI Target Context # Activities
32402937 10.1016/j.ejmech.2020.112388 Epidermal growth factor receptor 3
32402937 10.1016/j.ejmech.2020.112388 NCI-H1975 1
32402937 10.1016/j.ejmech.2020.112388 A549 1
32402937 10.1016/j.ejmech.2020.112388 PC-9 1
32402937 10.1016/j.ejmech.2020.112388 L02 1

Data from ChEMBL 36 via Core Engine