Compound Detail

CHEMBL5542678

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CC(c1cnn(C(C)(C)C)c(=O)c1Cl)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5542678
Phase	Preclinical
Structure Type	MOL
InChI Key	AYKQXBORIBUYFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.9

MW (Da)

3.49

ALogP

HBA

HBD

124.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 9.4

IC50 2 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	9.4	9.4	0.4	1
Unchecked CHEMBL612545	IC50	8.1	8.1	7.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	6.4	6.4	398.1	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	6.2	6.2	631.0	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	=	0.3981	nM	9.4	Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod...	38907711
Unchecked	IC50	=	7.943	nM	8.1	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	=	398.11	nM	6.4	Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi...	38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	630.96	nM	6.2	Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sod...	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

PubMed	DOI	Target Context	# Activities
38907711	10.1021/acs.jmedchem.4c00610	Unchecked	4
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

Data from ChEMBL 36 via Core Engine