Compound Detail

CHEMBL4859017

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Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)cc1-c1cnc(N)c(C(=O)C2CC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859017
Phase	Preclinical
Structure Type	MOL
InChI Key	PXUUDOHYGXJCDO-SHTZXODSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

430.5

MW (Da)

2.21

ALogP

HBA

HBD

135.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H26N4O4S
MW	430.53
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-1.08

Activity Summary

IC50 9 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.82	7.72	15.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.96	6.68	110.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.92	6.545	120.0	2
Blood CHEMBL613416	IC50	6.62	6.62	240.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.4	6.03	400.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1722.12	ng.hr.mL-1	Rattus norvegicus
AUC	8050.91	ng.hr.mL-1	Rattus norvegicus
CL	21.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	370.0	nM	Rattus norvegicus
Cmax	1440.0	nM	Rattus norvegicus
F	23.0	%	Rattus norvegicus
F	11.0	%	Rattus norvegicus
T1/2	4.6	hr	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 gamma isoform	IC50	=	15.0	nM	7.82	Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phospho...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	24.0	nM	7.62	Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	110.0	nM	6.96	Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	120.0	nM	6.92	Inhibition of PI3Kdelta (unknown origin) using phosphatidylinositol as substrate...	34384024
Blood	IC50	=	240.0	nM	6.62	Inhibition of IL-8 induced neutrophil shape change in human whole blood preincub...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	400.0	nM	6.4	Inhibition of human PI3Kalpha expressed in rat fibroblast cells assessed as redu...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	400.0	nM	6.4	Inhibition of PI3Kbeta (unknown origin) using L-alpha-phosphatidylinositol as su...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	680.0	nM	6.17	Inhibition of human PI3Kdelta expressed in rat fibroblast cells assessed as redu...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2200.0	nM	5.66	Inhibition of human PI3Kbeta expressed in rat fibroblast cells assessed as reduc...	34384024

Literature References

PubMed	DOI	Target Context	# Activities
34384024	10.1021/acs.jmedchem.1c00986	ADMET	8
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
34384024	10.1021/acs.jmedchem.1c00986	Blood	1

Data from ChEMBL 36 via Core Engine