Compound Detail

CHEMBL5723005

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CCC(=O)N1CCN(c2ccc(N3C(=O)CCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5723005
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFSIZIIEXBCBTN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

609.6

MW (Da)

7.14

ALogP

HBA

HBD

69.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C35H30F3N5O2
MW	609.65
Aromatic Rings	5
Heavy Atoms	45
NP-Likeness	-1.22

Activity Summary

EC50 10 meas. best 6.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	EC50	6.77	6.77	171.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha CHEMBL1075102	EC50	6.75	6.75	176.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	EC50	6.7	6.7	200.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	6.6	6.6	250.0	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	EC50	6.27	6.19	533.0	2
Unchecked CHEMBL612545	EC50	6.27	6.27	533.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	EC50	6.26	6.26	549.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	EC50	5.17	5.17	6680.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	EC50	=	171.0	nM	6.77	Inhibition of PI3K gamma (unknown origin) by drug competition for substrate bind...	28719179
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	EC50	=	176.0	nM	6.75	Inhibition of PIK3C2A (unknown origin) by drug competition for substrate binding...	28719179
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	200.0	nM	6.7	Inhibition of PI3K beta (unknown origin) by drug competition for substrate bindi...	28719179
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	200.0	nM	6.7	Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex forma...	28719179
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	EC50	=	250.0	nM	6.6	Inhibition of PI3K alpha (unknown origin) by drug competition for substrate bind...	28719179
Unchecked	EC50	=	533.0	nM	6.27	Inhibition of Class 3 phosphatidylinositol 3-kinase (unknown origin) by drug com...	28719179
Phosphatidylinositol 3-kinase catalytic subunit type 3	EC50	=	533.0	nM	6.27	Inhibition of human VPS34 assessed as reduction in PIP3 product complex formatio...	28719179
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	EC50	=	549.0	nM	6.26	Inhibition of PIK3C2B (unknown origin) by drug competition for substrate binding...	28719179
Phosphatidylinositol 3-kinase catalytic subunit type 3	EC50	=	784.0	nM	6.11	Inhibition of human VPS34 assessed as reduction in PIP3 product complex formatio...	28719179
Phosphatidylinositol 4-kinase beta	EC50	=	6680.0	nM	5.17	Inhibition of PI4KB (unknown origin) by drug competition for substrate binding b...	28719179

Literature References

PubMed	DOI	Target Context	# Activities
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
28719179	10.1021/acs.biochem.7b00413	Unchecked	3
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 3-kinase catalytic subunit type 3	2
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	1
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4-kinase beta	1

Data from ChEMBL 36 via Core Engine