Compound Detail

CHEMBL4637136

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Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4637136
Phase	Preclinical
Structure Type	MOL
InChI Key	GPBJZHQBTXHZRQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

453.5

MW (Da)

5.32

ALogP

HBA

HBD

85.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H17F2N7
MW	453.46
Aromatic Rings	6
Heavy Atoms	34
NP-Likeness	-1.00

Activity Summary

IC50 13 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437	IC50	8.1	7.66	8.0	3
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	8.05	7.6567	9.0	3
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	6.91	6.4633	122.0	3
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	6.46	6.0467	345.0	3
Cytochrome P450 3A4 CHEMBL340	IC50	4.72	4.72	19000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	2.167	mL.min-1.kg-1	Homo sapiens
CL	6.833	mL.min-1.kg-1	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 3-kinase regulatory subunit beta	IC50	=	8.0	nM	8.1	TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri...	-
PI3K p110 beta/p85 alpha	IC50	=	9.0	nM	8.05	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	32551006
PI3K p110 beta/p85 alpha	IC50	=	10.0	nM	8.0	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	32551006
Phosphatidylinositol 3-kinase regulatory subunit beta	IC50	=	11.0	nM	7.96	TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri...	-
PI3K p110 beta/p85 alpha	IC50	=	120.0	nM	6.92	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	32551006
Phosphatidylinositol 3-kinase regulatory subunit beta	IC50	=	120.0	nM	6.92	TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri...	-
PI3-kinase p110-delta/p85-alpha	IC50	=	122.0	nM	6.91	Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate...	32551006
PI3-kinase p110-delta/p85-alpha	IC50	=	300.0	nM	6.52	Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate...	32551006
PI3-kinase p110-alpha/p85-alpha	IC50	=	345.0	nM	6.46	Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after...	32551006
PI3-kinase p110-alpha/p85-alpha	IC50	=	528.0	nM	6.28	Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after...	32551006
PI3-kinase p110-delta/p85-alpha	IC50	=	1108.0	nM	5.96	Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate...	32551006
PI3-kinase p110-alpha/p85-alpha	IC50	=	3966.0	nM	5.4	Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after...	32551006
Cytochrome P450 3A4	IC50	=	19000.0	nM	4.72	Inhibition of human CYP3A4	32551006

Literature References

PubMed	DOI	Target Context	# Activities
32551006	10.1021/acsmedchemlett.0c00095	Unchecked	4
32551006	10.1021/acsmedchemlett.0c00095	PI3K p110 beta/p85 alpha	3
32551006	10.1021/acsmedchemlett.0c00095	PI3-kinase p110-alpha/p85-alpha	3
32551006	10.1021/acsmedchemlett.0c00095	PI3-kinase p110-delta/p85-alpha	3
32551006	10.1021/acsmedchemlett.0c00095	ADMET	2
32551006	10.1021/acsmedchemlett.0c00095	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
32551006	10.1021/acsmedchemlett.0c00095	No relevant target	1
32551006	10.1021/acsmedchemlett.0c00095	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine