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Compound Detail

CHEMBL5174445

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Cc1cc(C(C)Nc2ccc(Br)cc2)c2oc(N3CCOCC3)nc(=O)c2c1

Basic Information

ChEMBL ID CHEMBL5174445
Phase Preclinical
Structure Type MOL
InChI Key FUDRGMQBOQWNPL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
4.27
ALogP
6
HBA
1
HBD
67.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22BrN3O3
MW 444.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
IC50 4.9 4.9 12600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
35752141 10.1016/j.bmc.2022.116832 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine