Compound Detail

CHEMBL5543016

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C[C@@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5543016
Phase	Preclinical
Structure Type	MOL
InChI Key	DRNLTPZVKYHLED-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.6

MW (Da)

4.05

ALogP

HBA

HBD

137.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 9.2

IC50 2 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	9.2	9.2	0.6	1
Unchecked CHEMBL612545	IC50	7.7	7.7	19.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	7.5	7.5	31.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.3	6.3	501.2	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	=	0.631	nM	9.2	Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod...	38907711
Unchecked	IC50	=	19.95	nM	7.7	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	=	31.62	nM	7.5	Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi...	38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	501.19	nM	6.3	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