Compound Detail

CHEMBL5512540

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CC(c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5512540
Phase	Preclinical
Structure Type	MOL
InChI Key	JEUYMDDQIUARMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

499.6

MW (Da)

4.51

ALogP

HBA

HBD

124.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 8.2

IC50 1 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	8.2	8.2	6.3	1
Unchecked CHEMBL612545	IC50	7.0	7.0	100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	5.9	5.9	1258.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	5.8	5.8	1584.9	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	=	6.31	nM	8.2	Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod...	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 beta isoform	Ki	=	1258.93	nM	5.9	Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi...	38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	1584.89	nM	5.8	Inhibition of recombinant human PI3Kgamma 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