Compound Detail

CHEMBL4167702

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COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4167702
Phase	Preclinical
Structure Type	MOL
InChI Key	ODQVPYNCHSLNGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

584.7

MW (Da)

3.45

ALogP

HBA

HBD

100.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.1

Ki 1 meas. best 10.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	Ki	10.9	10.9	0.0	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	9.1	9.1	0.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.2	8.2	6.3	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	6.0	6.0	1000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.7	5.7	1995.3	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.3	5.3	5011.9	1

Parameter	Value	Units	Species
AUC	2023.0	ng.hr.mL-1	Rattus norvegicus
CL	0.46	mL.min-1.kg-1	Rattus norvegicus
CL	0.4	mL.min-1.kg-1	Homo sapiens
CL	3.8	mL.min-1.kg-1	Rattus norvegicus
F	46.0	%	Rattus norvegicus
Fu	0.021	-	Rattus norvegicus
Fu	0.132	-	Homo sapiens
T1/2	2.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	Ki	=	0.01259	nM	10.9	Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful...	34510892
PI3-kinase p110-delta/p85-alpha	IC50	=	0.7943	nM	9.1	Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful...	34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	6.31	nM	8.2	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	34510892
PI3-kinase p110-alpha/p85-alpha	IC50	=	1000.0	nM	6.0	Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful...	34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1995.26	nM	5.7	Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp...	34510892
PI3K p110 beta/p85 alpha	IC50	=	5011.87	nM	5.3	Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full...	34510892

PubMed	DOI	Target Context	# Activities
34510892	10.1021/acs.jmedchem.1c01102	ADMET	11
34510892	10.1021/acs.jmedchem.1c01102	PI3-kinase p110-delta/p85-alpha	2
34510892	10.1021/acs.jmedchem.1c01102	No relevant target	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	Cytochrome P450 3A4	1
34510892	10.1021/acs.jmedchem.1c01102	Mus musculus	1

Data from ChEMBL 36 via Core Engine