Compound Detail

CHEMBL5831673

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Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C1CCN(CCO)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5831673
Phase	Preclinical
Structure Type	MOL
InChI Key	YGOCIULVJCNSGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.6

MW (Da)

3.39

ALogP

HBA

HBD

104.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	9.52	9.52	0.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	7.55	7.55	28.0	1
Unchecked CHEMBL612545	Kd	5.49	5.49	3236.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	4.62	4.62	23988.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	Kd	=	0.3	nM	9.52	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	28.0	nM	7.55	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Unchecked	Kd	=	3236.0	nM	5.49	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	23988.0	nM	4.62	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-

Data from ChEMBL 36 via Core Engine