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Compound Detail

CHEMBL5182177

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CCN1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182177
Phase Preclinical
Structure Type MOL
InChI Key DGGZIRYFUXUEIQ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.15
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6O2
MW 390.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.25 7.36 5.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.93 6.93 118.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.75 6.75 179.0 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 gamma isoform IC50 = 5.6 nM 8.25 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 118.0 nM 6.93 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 179.0 nM 6.75 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 338.0 nM 6.47 Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ... 34672584

Literature References

PubMed DOI Target Context # Activities
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
34672584 10.1021/acs.jmedchem.1c01153 ADMET 2
34672584 10.1021/acs.jmedchem.1c01153 Unchecked 2
34672584 10.1021/acs.jmedchem.1c01153 Cytochrome P450 3A4 1
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine