Compound Detail

CHEMBL5916599

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5916599
Phase	Preclinical
Structure Type	MOL
InChI Key	IRTAFDFALCVEOW-CMPLNLGQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.4

MW (Da)

1.52

ALogP

HBA

HBD

111.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 8 meas. best 10.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	10.4	10.4	0.0	1
Unchecked CHEMBL612545	Ki	10.4	10.4	0.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	7.78	7.765	16.7	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	7.78	7.765	16.7	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	6.91	6.91	122.0	1
Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437	Ki	6.91	6.91	122.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.04	nM	10.4	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.04	nM	10.4	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	16.7	nM	7.78	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	16.7	nM	7.78	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	17.8	nM	7.75	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	17.8	nM	7.75	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 3-kinase regulatory subunit beta	Ki	=	122.0	nM	6.91	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	122.0	nM	6.91	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-

Data from ChEMBL 36 via Core Engine