Compound Detail

CHEMBL5989927

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Cc1nc2c(-c3c[nH]cn3)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCN(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5989927
Phase	Preclinical
Structure Type	MOL
InChI Key	ZIIXVHJFPPKAAD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

555.6

MW (Da)

3.77

ALogP

HBA

HBD

89.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 5 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	9.15	9.15	0.7	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	8.05	8.05	9.0	1
Unchecked CHEMBL612545	Kd	6.47	6.47	339.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	6.05	6.05	891.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	5.2	5.2	6310.0	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	=	0.7	nM	9.15	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	9.0	nM	8.05	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Unchecked	Kd	=	339.0	nM	6.47	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	891.0	nM	6.05	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	6310.0	nM	5.2	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-

Data from ChEMBL 36 via Core Engine