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Compound Detail

CHEMBL4092654

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CC1(C)OCCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092654
Phase Preclinical
Structure Type MOL
InChI Key SAKNYPNGZWVPOL-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

396.8
MW (Da)
2.65
ALogP
7
HBA
1
HBD
109.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClN6O2
MW 396.84
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.08

Activity Summary

IC50 5 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.96 7.45 1.1 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.7 7.7 20.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.1 nM 8.96 Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 20.0 nM 7.7 Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 54.0 nM 7.27 Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 140.0 nM 6.85 Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction i... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 290.0 nM 6.54 Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction i... 28209465

Literature References

PubMed DOI Target Context # Activities
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
28209465 10.1016/j.bmcl.2017.01.077 Unchecked 3
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine