Compound Detail

CHEMBL5812386

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Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5812386
Phase	Preclinical
Structure Type	MOL
InChI Key	PKOUCPVYMIIOIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.5

MW (Da)

3.05

ALogP

HBA

HBD

93.2

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 5 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	8.4	8.4	4.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	7.82	7.82	15.0	1
Unchecked CHEMBL612545	Kd	5.39	5.39	4054.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	5.03	5.03	9368.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	4.89	4.89	12931.0	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	=	4.0	nM	8.4	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	15.0	nM	7.82	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Unchecked	Kd	=	4054.0	nM	5.39	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	9368.0	nM	5.03	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	12931.0	nM	4.89	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-

Data from ChEMBL 36 via Core Engine