Compound Detail

CHEMBL4453497

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COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4453497
Phase	Preclinical
Structure Type	MOL
InChI Key	XEUNKMPLFQWICO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

507.5

MW (Da)

4.77

ALogP

HBA

HBD

71.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H24F3N5O2
MW	507.52
Aromatic Rings	4
Heavy Atoms	37
NP-Likeness	-1.25

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.05	8.025	9.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	7.13	7.13	74.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.1	6.75	79.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.42	6.415	380.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.8	5.8	1600.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.03	5.03	9300.0	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 delta isoform	IC50	=	9.0	nM	8.05	Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	10.0	nM	8.0	Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	74.0	nM	7.13	Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as reduction in anti-Ig...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	79.0	nM	7.1	Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	380.0	nM	6.42	Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reductio...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	392.0	nM	6.41	Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	400.0	nM	6.4	Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti...	27563400
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1600.0	nM	5.8	Displacement of [3H]dofetilide from recombinant human ERG transfected in HEK293 ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	9300.0	nM	5.03	Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ...	27563400

Literature References

PubMed	DOI	Target Context	# Activities
27563400	10.1021/acsmedchemlett.6b00119	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
27563400	10.1021/acsmedchemlett.6b00119	No relevant target	3
27563400	10.1021/acsmedchemlett.6b00119	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
27563400	10.1021/acsmedchemlett.6b00119	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
27563400	10.1021/acsmedchemlett.6b00119	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
27563400	10.1021/acsmedchemlett.6b00119	Voltage-gated inwardly rectifying potassium channel KCNH2	1
27563400	10.1021/acsmedchemlett.6b00119	ADMET	1

Data from ChEMBL 36 via Core Engine