Compound Detail

CHEMBL5518064

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COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN(CCO)CCO)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5518064
Phase	Preclinical
Structure Type	MOL
InChI Key	MUWZDMJNUSMSPQ-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.5

MW (Da)

0.38

ALogP

HBA

HBD

177.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 9.1

IC50 2 meas. best 6.9

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	7.2	7.2	63.1	1
Unchecked CHEMBL612545	IC50	6.9	6.9	125.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.2	6.2	631.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.0	6.0	1000.0	1

Parameter	Value	Units	Species
T1/2	8.567	hr	Rattus norvegicus
T1/2	8.567	hr	Homo sapiens
T1/2	0.155	hr	Rattus norvegicus
T1/2	0.3	hr	Homo sapiens
T1/2	3.567	hr	Rattus norvegicus
T1/2	0.5667	hr	Homo sapiens

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	=	63.1	nM	7.2	Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi...	38907711
Unchecked	IC50	=	125.89	nM	6.9	Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess...	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	=	1000.0	nM	6.0	Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sod...	38907711

PubMed	DOI	Target Context	# Activities
38907711	10.1021/acs.jmedchem.4c00610	ADMET	12
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
38907711	10.1021/acs.jmedchem.4c00610	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine