Compound Detail

CHEMBL6006965

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COc1c(C(C)Nc2ncnc(N)c2C(C)=N)cc(C#N)c(C)c1-c1cnn(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6006965
Phase	Preclinical
Structure Type	MOL
InChI Key	RQWIKHUTXOWEDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

3.21

ALogP

HBA

HBD

138.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.52	7.52	30.0	4
Unchecked CHEMBL612545	IC50	7.52	7.52	30.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	30.0	nM	7.52	A2 PI3Kdelta Scintillation Proximity Assay: Lipid kinase substrate, phosphoinosi...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	30.0	nM	7.52	PI3K delta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased f...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	30.0	nM	7.52	Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased from PerkinE...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	30.0	nM	7.52	Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	30.0	nM	7.52	PI3Kδ Scintillation Proximity Assay: The kinase reaction was conducted in polyst...	-

Data from ChEMBL 36 via Core Engine