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Compound Detail

CHEMBL3643370

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COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnco5)C4)c3C2)cnc1OC

Basic Information

ChEMBL ID CHEMBL3643370
Phase Preclinical
Structure Type MOL
InChI Key MJSCYBYBIYXSIR-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
1.73
ALogP
10
HBA
0
HBD
115.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O5
MW 452.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.19

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
IC50 8.1 8.1 8.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine