Compound Detail

CHEMBL5803247

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Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5803247
Phase	Preclinical
Structure Type	MOL
InChI Key	NCDNDMUYFKRTIV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.5

MW (Da)

3.69

ALogP

HBA

HBD

92.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	10.0	10.0	0.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	7.96	7.96	11.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	5.47	5.47	3388.0	1
Unchecked CHEMBL612545	Kd	5.19	5.19	6457.0	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	=	0.1	nM	10.0	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	11.0	nM	7.96	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	3388.0	nM	5.47	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Unchecked	Kd	=	6457.0	nM	5.19	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-

Data from ChEMBL 36 via Core Engine