Compound Detail

CHEMBL5186155

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NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5186155
Phase	Preclinical
Structure Type	MOL
InChI Key	QTTBCYFVRARNAY-DYVFJYSZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

415.4

MW (Da)

1.91

ALogP

HBA

HBD

111.7

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H22FN5O4
MW	415.43
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-0.85

Activity Summary

Ki 9 meas. best 10.29

EC50 1 meas. best 7.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	10.29	10.29	0.1	2
Unchecked CHEMBL612545	Ki	10.29	10.29	0.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	7.57	7.57	27.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	7.52	7.48	30.3	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	7.52	7.48	30.3	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	6.47	6.47	341.0	1
Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437	Ki	6.47	6.47	341.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	63.0	mL.min-1.kg-1	Rattus norvegicus
F	-	%	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.051	nM	10.29	Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence...	36455032
Unchecked	Ki	=	0.051	nM	10.29	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.051	nM	10.29	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	EC50	=	27.0	nM	7.57	Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reducti...	36455032
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	30.3	nM	7.52	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	30.3	nM	7.52	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	36.4	nM	7.44	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	36.4	nM	7.44	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 3-kinase regulatory subunit beta	Ki	=	341.0	nM	6.47	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	341.0	nM	6.47	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-

Literature References

PubMed	DOI	Target Context	# Activities
36455032	10.1021/acs.jmedchem.2c01422	ADMET	3
36455032	10.1021/acs.jmedchem.2c01422	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
36455032	10.1021/acs.jmedchem.2c01422	Unchecked	2
36455032	10.1021/acs.jmedchem.2c01422	No relevant target	1

Data from ChEMBL 36 via Core Engine