Compound Detail

CHEMBL5071085

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C[C@H](NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOC[C@@H]4C)n3)cc2)cc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5071085
Phase	Preclinical
Structure Type	MOL
InChI Key	LMXYZMNDIFPRCF-OALUTQOASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

589.7

MW (Da)

1.85

ALogP

HBA

HBD

176.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	9.05	9.05	0.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.3	8.3	5.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.47	7.47	34.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.36	7.36	44.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.33	7.33	47.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	0.9	nM	9.05	Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	5.0	nM	8.3	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	34.0	nM	7.47	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	44.1	nM	7.36	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	47.1	nM	7.33	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of A...	34971874

PubMed	DOI	Target Context	# Activities
34971874	10.1016/j.ejmech.2021.114055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34971874	10.1016/j.ejmech.2021.114055	Serine/threonine-protein kinase mTOR	1
34971874	10.1016/j.ejmech.2021.114055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34971874	10.1016/j.ejmech.2021.114055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34971874	10.1016/j.ejmech.2021.114055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine