Compound Detail

CHEMBL5880092

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Cc1nc2c(-c3ncc[nH]3)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5880092
Phase	Preclinical
Structure Type	MOL
InChI Key	GGGQATCGIAEYIP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

4.34

ALogP

HBA

HBD

83.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 9 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	8.59	8.555	2.6	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	7.31	7.2	49.0	2
Unchecked CHEMBL612545	Kd	6.04	5.845	912.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	5.64	5.4	2291.0	2
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	5.33	5.33	4677.0	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	=	2.6	nM	8.59	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	Kd	=	3.0	nM	8.52	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	49.0	nM	7.31	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	81.0	nM	7.09	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Unchecked	Kd	=	912.0	nM	6.04	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Unchecked	Kd	=	2239.0	nM	5.65	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	2291.0	nM	5.64	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	4677.0	nM	5.33	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	6918.0	nM	5.16	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-

Data from ChEMBL 36 via Core Engine