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Compound Detail

CHEMBL5180788

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COc1ccc(C(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180788
Phase Preclinical
Structure Type MOL
InChI Key PYCDSCJBPBEZEN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
5.18
ALogP
8
HBA
2
HBD
103.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23FN6O3
MW 498.52
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.09 5.09 8200.0 1
NCI-H1975
CHEMBL614348
 IC50 4.78 4.78 16790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 8200.0 nM 5.09 Antiproliferative activity against human A549 cells assessed as cell viability a... 35696862
NCI-H1975 IC50 = 16790.0 nM 4.78 Antiproliferative activity against human H1975 cells assessed as cell viability ... 35696862

Literature References

PubMed DOI Target Context # Activities
35696862 10.1016/j.ejmech.2022.114492 Epidermal growth factor receptor 1
35696862 10.1016/j.ejmech.2022.114492 A549 1
35696862 10.1016/j.ejmech.2022.114492 NCI-H1975 1

Data from ChEMBL 36 via Core Engine