Compound Detail

CHEMBL4128821

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C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4128821
Phase	Preclinical
Structure Type	MOL
InChI Key	FVGWYTCJVNLXLY-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

3.21

ALogP

HBA

HBD

82.6

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 7.54

IC50 2 meas. best 6.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	7.54	7.54	29.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.83	6.655	148.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	5.37	5.37	4266.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	5.27	5.27	5370.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	5.24	5.24	5754.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Kd	=	29.0	nM	7.54	Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed...	28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	148.0	nM	6.83	Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphory...	28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	331.0	nM	6.48	Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphory...	28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	4266.0	nM	5.37	Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expresse...	28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	5370.0	nM	5.27	Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expresse...	28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	5754.0	nM	5.24	Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expresse...	28835784

PubMed	DOI	Target Context	# Activities
28835784	10.1021/acsmedchemlett.7b00254	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
28835784	10.1021/acsmedchemlett.7b00254	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
28835784	10.1021/acsmedchemlett.7b00254	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
28835784	10.1021/acsmedchemlett.7b00254	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
28835784	10.1021/acsmedchemlett.7b00254	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine