Compound Detail

CHEMBL5191668

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CC(=O)Nc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5191668
Phase	Preclinical
Structure Type	MOL
InChI Key	FHFQXWQTCMHWQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

430.5

MW (Da)

4.82

ALogP

HBA

HBD

92.3

PSA (Å²)

0.52

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	-1.27

Activity Summary

IC50 12 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma CHEMBL1908383	IC50	8.89	8.89	1.3	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha CHEMBL5969	IC50	7.96	7.96	11.0	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta CHEMBL4802064	IC50	7.46	7.46	35.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	5.72	5.72	1900.0	1
Unchecked CHEMBL612545	IC50	5.41	5.41	3900.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.31	5.31	4900.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.21	5.21	6200.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.19	5.19	6500.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	4.77	4.77	17000.0	1
Phosphatidylinositol 4-kinase alpha CHEMBL3667	IC50	4.77	4.77	17000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.44	4.44	36000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.26	4.26	55000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	71.0	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	=	1.3	nM	8.89	Inhibition of PIP5Kgamma (unknown origin)	34922306
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha	IC50	=	11.0	nM	7.96	Inhibition of PIP5Kalpha (unknown origin)	34922306
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta	IC50	=	35.0	nM	7.46	Inhibition of PIP5Kbeta (unknown origin)	34922306
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	1900.0	nM	5.72	Inhibition of PDK1 in human BT-474 cells assessed as reduction in AKT phosphoryl...	34922306
Unchecked	IC50	=	3900.0	nM	5.41	Inhibition of IP1 synthesis in mouse NIH3T3 cells over expressing PDGFRbeta stim...	34922306
Phosphatidylinositol 4-kinase beta	IC50	=	4900.0	nM	5.31	Inhibition of PI4Kbeta (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	6200.0	nM	5.21	Inhibition of PI3Kdelta (unknown origin)	34922306
Platelet-derived growth factor receptor beta	IC50	=	6500.0	nM	5.19	Inhibition of PDGFRbeta (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	17000.0	nM	4.77	Inhibition of PI3Kgamma (unknown origin)	34922306
Phosphatidylinositol 4-kinase alpha	IC50	=	17000.0	nM	4.77	Inhibition of PI4Kalpha (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	36000.0	nM	4.44	Inhibition of PI3Kbeta (unknown origin)	34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	55000.0	nM	4.26	Inhibition of PI3Kalpha (unknown origin)	34922306

Literature References

PubMed	DOI	Target Context	# Activities
34922306	10.1016/j.bmc.2021.116557	ADMET	4
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