Compound Detail

CHEMBL2069328

Enter ChEMBL ID:

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

CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2069328
Phase	Preclinical
Structure Type	MOL
InChI Key	IUPXLLWDLOWEBR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

3.75

ALogP

HBA

HBD

100.2

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.66

Ki 4 meas. best 7.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	7.06	7.06	88.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.66	6.24	220.0	3
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	6.62	6.62	240.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	6.6	6.6	250.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	6.13	6.13	740.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	5.72	5.72	1890.0	1

Parameter	Value	Units	Species
AUC	4347.22	ng.hr.mL-1	Rattus norvegicus
CL	23.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	1720.0	nM	Rattus norvegicus
F	57.0	%	Rattus norvegicus
T1/2	0.8	hr	Rattus norvegicus
Tmax	5.0	hr	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	Ki	=	88.0	nM	7.06	Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins...	22863202
NON-PROTEIN TARGET	IC50	=	220.0	nM	6.66	Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP-in...	22863202
Phosphatidylinositol 4-kinase beta	IC50	=	240.0	nM	6.62	Inhibition of PI4Kbeta	22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	250.0	nM	6.6	Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins ...	22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	740.0	nM	6.13	Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins...	22863202
NON-PROTEIN TARGET	IC50	=	760.0	nM	6.12	Antiinflammatory activity in mouse B cells assessed as inhibition of mitogen-ind...	22863202
NON-PROTEIN TARGET	IC50	=	1160.0	nM	5.94	Antiinflammatory activity in human B cells assessed as inhibition of mitogen-ind...	22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	1890.0	nM	5.72	Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins...	22863202

PubMed	DOI	Target Context	# Activities
22863202	10.1016/j.bmcl.2012.07.042	Rattus norvegicus	7
22863202	10.1016/j.bmcl.2012.07.042	NON-PROTEIN TARGET	3
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
22863202	10.1016/j.bmcl.2012.07.042	Serine/threonine-protein kinase mTOR	1
22863202	10.1016/j.bmcl.2012.07.042	DNA-dependent protein kinase catalytic subunit	1
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4-kinase beta	1
22863202	10.1016/j.bmcl.2012.07.042	Unchecked	1

Data from ChEMBL 36 via Core Engine