Compound Detail

CHEMBL4857607

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4857607
Phase	Preclinical
Structure Type	MOL
InChI Key	MAXHGWQUDVMRJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

432.6

MW (Da)

3.12

ALogP

HBA

HBD

118.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H24N4O3S2
MW	432.57
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-0.94

Activity Summary

IC50 11 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.92	7.4867	12.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.62	6.62	240.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.21	6.21	620.0	1
Unchecked CHEMBL612545	IC50	6.21	5.84	620.0	2
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	IC50	5.79	5.79	1620.0	1
Blood CHEMBL613416	IC50	5.74	5.74	1814.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.38	5.38	4200.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.1	5.1	7900.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	39.0	mL.min-1.g-1	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	=	12.0	nM	7.92	Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	12.0	nM	7.92	TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	240.0	nM	6.62	Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phospho...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	240.0	nM	6.62	TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	620.0	nM	6.21	Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s...	34384024
Unchecked	IC50	=	620.0	nM	6.21	Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas...	-
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	1620.0	nM	5.79	Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas...	-
Blood	IC50	=	1814.0	nM	5.74	Inhibition of IL-8 induced neutrophil shape change in human whole blood preincub...	34384024
Unchecked	IC50	=	3390.0	nM	5.47	Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4200.0	nM	5.38	Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas...	-
Serine/threonine-protein kinase mTOR	IC50	=	7900.0	nM	5.1	Lanthascreen Kinase Binding Assay for mTOR (G): Binding Assays are based on the ...	-

Literature References

PubMed	DOI	Target Context	# Activities
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
34384024	10.1021/acs.jmedchem.1c00986	ADMET	2
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34384024	10.1021/acs.jmedchem.1c00986	Blood	1
34384024	10.1021/acs.jmedchem.1c00986	No relevant target	1

Data from ChEMBL 36 via Core Engine