Compound Detail

CHEMBL5206569

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CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5206569
Phase	Preclinical
Structure Type	MOL
InChI Key	HHHPAIPLLVZZFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

472.6

MW (Da)

4.29

ALogP

HBA

HBD

92.8

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H28N4O4
MW	472.55
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.44

Activity Summary

IC50 12 meas. best 7.41

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma CHEMBL1908383	IC50	7.41	7.41	39.0	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta CHEMBL4802064	IC50	7.34	7.34	46.0	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha CHEMBL5969	IC50	7.24	7.24	58.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.28	6.28	520.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	5.77	5.77	1700.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.75	5.75	1800.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.33	5.33	4700.0	1
Phosphatidylinositol 4-kinase alpha CHEMBL3667	IC50	5.24	5.24	5800.0	1
Unchecked CHEMBL612545	IC50	5.14	5.14	7300.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	4.96	4.96	11000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.92	4.92	12000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.41	4.41	39000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	300.0	mL.min-1.g-1	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	IC50	=	39.0	nM	7.41	Inhibition of PIP5Kgamma (unknown origin)	34922306
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta	IC50	=	46.0	nM	7.34	Inhibition of PIP5Kbeta (unknown origin)	34922306
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha	IC50	=	58.0	nM	7.24	Inhibition of PIP5Kalpha (unknown origin)	34922306
Platelet-derived growth factor receptor beta	IC50	=	520.0	nM	6.28	Inhibition of PDGFRbeta (unknown origin)	34922306
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	1700.0	nM	5.77	Inhibition of PDK1 in human BT-474 cells assessed as reduction in AKT phosphoryl...	34922306
Phosphatidylinositol 4-kinase beta	IC50	=	1800.0	nM	5.75	Inhibition of PI4Kbeta (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	4700.0	nM	5.33	Inhibition of PI3Kgamma (unknown origin)	34922306
Phosphatidylinositol 4-kinase alpha	IC50	=	5800.0	nM	5.24	Inhibition of PI4Kalpha (unknown origin)	34922306
Unchecked	IC50	=	7300.0	nM	5.14	Inhibition of IP1 synthesis in mouse NIH3T3 cells over expressing PDGFRbeta stim...	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	11000.0	nM	4.96	Inhibition of PI3Kdelta (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	12000.0	nM	4.92	Inhibition of PI3Kalpha (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	39000.0	nM	4.41	Inhibition of PI3Kbeta (unknown origin)	34922306

Literature References

PubMed	DOI	Target Context	# Activities
34922306	10.1016/j.bmc.2021.116557	Unchecked	3
34922306	10.1016/j.bmc.2021.116557	ADMET	3
34922306	10.1016/j.bmc.2021.116557	No relevant target	2
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha	1
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4-phosphate 5-kinase type-1 beta	1
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	1
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4-kinase alpha	1
34922306	10.1016/j.bmc.2021.116557	Phosphatidylinositol 4-kinase beta	1
34922306	10.1016/j.bmc.2021.116557	Platelet-derived growth factor receptor beta	1
34922306	10.1016/j.bmc.2021.116557	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1

Data from ChEMBL 36 via Core Engine