Compound Detail

CHEMBL5171272

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CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5171272
Phase	Preclinical
Structure Type	MOL
InChI Key	VBODBJMAVPEPIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

430.5

MW (Da)

4.22

ALogP

HBA

HBD

92.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H26N4O3
MW	430.51
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-1.33

Activity Summary

IC50 12 meas. best 8.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma CHEMBL1908383	IC50	8.02	8.02	9.5	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta CHEMBL4802064	IC50	7.89	7.89	13.0	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha CHEMBL5969	IC50	7.02	7.02	95.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	5.36	5.36	4400.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.23	5.23	5900.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.19	5.19	6500.0	1
Unchecked CHEMBL612545	IC50	5.08	5.08	8300.0	1
Phosphatidylinositol 4-kinase alpha CHEMBL3667	IC50	4.89	4.89	13000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	4.8	4.8	16000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	4.66	4.66	22000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.41	4.41	39000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.38	4.38	42000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	51.0	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	=	9.5	nM	8.02	Inhibition of PIP5Kgamma (unknown origin)	34922306
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta	IC50	=	13.0	nM	7.89	Inhibition of PIP5Kbeta (unknown origin)	34922306
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha	IC50	=	95.0	nM	7.02	Inhibition of PIP5Kalpha (unknown origin)	34922306
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	4400.0	nM	5.36	Inhibition of PDK1 in human BT-474 cells assessed as reduction in AKT phosphoryl...	34922306
Platelet-derived growth factor receptor beta	IC50	=	5900.0	nM	5.23	Inhibition of PDGFRbeta (unknown origin)	34922306
Phosphatidylinositol 4-kinase beta	IC50	=	6500.0	nM	5.19	Inhibition of PI4Kbeta (unknown origin)	34922306
Unchecked	IC50	=	8300.0	nM	5.08	Inhibition of IP1 synthesis in mouse NIH3T3 cells over expressing PDGFRbeta stim...	34922306
Phosphatidylinositol 4-kinase alpha	IC50	=	13000.0	nM	4.89	Inhibition of PI4Kalpha (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	16000.0	nM	4.8	Inhibition of PI3Kdelta (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	22000.0	nM	4.66	Inhibition of PI3Kgamma (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	39000.0	nM	4.41	Inhibition of PI3Kalpha (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	42000.0	nM	4.38	Inhibition of PI3Kbeta (unknown origin)	34922306

Literature References

PubMed	DOI	Target Context	# Activities
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	Unchecked	1
34922306	10.1016/j.bmc.2021.116557	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1

Data from ChEMBL 36 via Core Engine