Compound Detail

CHEMBL5558076

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CC(c1cnn(C(C)(C)C)c(=O)c1N(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5558076
Phase	Preclinical
Structure Type	MOL
InChI Key	RZVQZONWYMNTJE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.6

MW (Da)

1.63

ALogP

HBA

HBD

168.4

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 9.1

IC50 2 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	9.1	9.1	0.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	7.3	7.3	50.1	1
Unchecked CHEMBL612545	IC50	7.0	7.0	100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.2	6.2	631.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	0.7943	nM	9.1	Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod...	38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	50.12	nM	7.3	Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi...	38907711
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess...	38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	630.96	nM	6.2	Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sod...	38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1000.0	nM	6.0	Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sod...	38907711

PubMed	DOI	Target Context	# Activities
38907711	10.1021/acs.jmedchem.4c00610	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
38907711	10.1021/acs.jmedchem.4c00610	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
38907711	10.1021/acs.jmedchem.4c00610	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
38907711	10.1021/acs.jmedchem.4c00610	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
38907711	10.1021/acs.jmedchem.4c00610	Unchecked	1

Data from ChEMBL 36 via Core Engine