Compound Detail

CHEMBL5203289

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C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5203289
Phase	Preclinical
Structure Type	MOL
InChI Key	SHTQVEFWTQUXFU-SGTLLEGYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.5

MW (Da)

2.83

ALogP

HBA

HBD

135.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 8.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.51	7.3733	3.1	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.72	5.72	1910.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.51	5.51	3110.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.53	4.53	29400.0	1

Parameter	Value	Units	Species
CL	15.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3.1	nM	8.51	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	48.0	nM	7.32	Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	510.0	nM	6.29	Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as r...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1910.0	nM	5.72	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3110.0	nM	5.51	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	29400.0	nM	4.53	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for...	34672584

PubMed	DOI	Target Context	# Activities
34672584	10.1021/acs.jmedchem.1c01153	ADMET	3
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
34672584	10.1021/acs.jmedchem.1c01153	Unchecked	2
34672584	10.1021/acs.jmedchem.1c01153	Cytochrome P450 3A4	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34672584	10.1021/acs.jmedchem.1c01153	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine