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Compound Detail

CHEMBL4554894

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COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCOCC5)c4)c3C2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554894
Phase Preclinical
Structure Type MOL
InChI Key UJCSDSDXMJZRJS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.40
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O2
MW 432.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell
CHEMBL614701
 IC50 8.15 8.15 7.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.96 7.96 11.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.27 5.27 5400.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell IC50 = 7.1 nM 8.15 Antiproliferative activity against anti-IgM antibody-stimulated BALB/c mouse B c... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 11.0 nM 7.96 Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5400.0 nM 5.27 Inhibition of recombinant human PI3Kbeta using PIP2 as substrate after 35 to 40 ... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 5800.0 nM 5.24 Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 h... 30755348

Literature References

PubMed DOI Target Context # Activities
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30755348 10.1016/j.bmc.2019.02.001 B-cell 1

Data from ChEMBL 36 via Core Engine