Compound Detail

CHEMBL4175737

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COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4175737
Phase	Preclinical
Structure Type	MOL
InChI Key	PYEOWMYSNXSXCF-BGYRXZFFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

571.7

MW (Da)

3.54

ALogP

HBA

HBD

106.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.0

Ki 1 meas. best 10.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	Ki	10.5	10.5	0.0	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	9.0	9.0	1.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.1	8.1	7.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.6	6.6	251.2	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.9	5.9	1258.9	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.8	5.8	1584.9	1

Parameter	Value	Units	Species
CL	0.59	mL.min-1.kg-1	Rattus norvegicus
CL	0.87	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	Ki	=	0.03162	nM	10.5	Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful...	34510892
PI3-kinase p110-delta/p85-alpha	IC50	=	1.0	nM	9.0	Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful...	34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	7.943	nM	8.1	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	251.19	nM	6.6	Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp...	34510892
PI3-kinase p110-alpha/p85-alpha	IC50	=	1258.93	nM	5.9	Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful...	34510892
PI3K p110 beta/p85 alpha	IC50	=	1584.89	nM	5.8	Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full...	34510892

PubMed	DOI	Target Context	# Activities
34510892	10.1021/acs.jmedchem.1c01102	PI3-kinase p110-delta/p85-alpha	2
34510892	10.1021/acs.jmedchem.1c01102	ADMET	2
29259734	10.1021/acsmedchemlett.7b00448	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
29259734	10.1021/acsmedchemlett.7b00448	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
29259734	10.1021/acsmedchemlett.7b00448	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
29259734	10.1021/acsmedchemlett.7b00448	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34510892	10.1021/acs.jmedchem.1c01102	PI3-kinase p110-alpha/p85-alpha	1
34510892	10.1021/acs.jmedchem.1c01102	PI3K p110 beta/p85 alpha	1
34510892	10.1021/acs.jmedchem.1c01102	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34510892	10.1021/acs.jmedchem.1c01102	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
34510892	10.1021/acs.jmedchem.1c01102	Unchecked	1
34510892	10.1021/acs.jmedchem.1c01102	No relevant target	1

Data from ChEMBL 36 via Core Engine