Compound Detail

CHEMBL5172719

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C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@](O)(C(F)(F)F)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5172719
Phase	Preclinical
Structure Type	MOL
InChI Key	HGSPCVJTIYJJKQ-BMEKPBSDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

635.7

MW (Da)

3.07

ALogP

HBA

HBD

172.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.68	7.5467	2.1	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.97	5.97	1060.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.39	5.39	4030.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.01	5.01	9780.0	1

Parameter	Value	Units	Species
CL	23.33	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2.1	nM	8.68	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	52.0	nM	7.28	Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	210.0	nM	6.68	Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as r...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1060.0	nM	5.97	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4030.0	nM	5.39	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	9780.0	nM	5.01	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for...	34672584

PubMed	DOI	Target Context	# Activities
34672584	10.1021/acs.jmedchem.1c01153	ADMET	3
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
34672584	10.1021/acs.jmedchem.1c01153	Unchecked	2
34672584	10.1021/acs.jmedchem.1c01153	Voltage-gated inwardly rectifying potassium channel KCNH2	2
34672584	10.1021/acs.jmedchem.1c01153	Cytochrome P450 3A4	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine