Compound Detail

CHEMBL5878705

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CCC1C(c2cccnc2)OC(=O)N1c1cc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5878705
Phase	Preclinical
Structure Type	MOL
InChI Key	FELXZCICGXSJHQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

516.5

MW (Da)

3.24

ALogP

HBA

HBD

132.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.58	7.565	26.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.24	7.24	57.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.17	7.17	67.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL5169092	IC50	6.76	6.76	173.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.02	6.02	960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	26.0	nM	7.58	AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El...	-
Unchecked	IC50	=	28.0	nM	7.55	AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	57.0	nM	7.24	Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	67.0	nM	7.17	Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	173.0	nM	6.76	AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El...	-
Serine/threonine-protein kinase mTOR	IC50	=	960.0	nM	6.02	Biochemical Assay for mTOR: TR-FRET assays for protein kinases uses a long-lifet...	-

Data from ChEMBL 36 via Core Engine