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Compound Detail

CHEMBL5196480

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CC(C)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196480
Phase Preclinical
Structure Type MOL
InChI Key FRKWMFIXRYQLSD-AWEZNQCLSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
3.75
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O2
MW 458.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.79

Activity Summary

IC50 4 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.34 7.805 4.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.0 6.0 1010.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.83 5.83 1480.0 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 = 4.6 nM 8.34 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 54.0 nM 7.27 Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1010.0 nM 6.0 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1480.0 nM 5.83 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 34672584

Literature References

PubMed DOI Target Context # Activities
34672584 10.1021/acs.jmedchem.1c01153 ADMET 3
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 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