Compound Detail

CHEMBL4174874

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COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCC(C(C)(C)O)CC3)cc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4174874
Phase	Preclinical
Structure Type	MOL
InChI Key	IBOMSUFUDLNEOU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

599.7

MW (Da)

3.91

ALogP

HBA

HBD

117.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.8

Ki 1 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	Ki	10.3	10.3	0.1	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.8	8.8	1.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.0	8.0	10.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.6	5.6	2511.9	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.6	5.6	2511.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.5	5.5	3162.3	1

Parameter	Value	Units	Species
CL	0.46	mL.min-1.kg-1	Rattus norvegicus
CL	0.4	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	=	0.05012	nM	10.3	Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful...	34510892
PI3-kinase p110-delta/p85-alpha	IC50	=	1.585	nM	8.8	Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful...	34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	10.0	nM	8.0	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	34510892
PI3-kinase p110-alpha/p85-alpha	IC50	=	2511.89	nM	5.6	Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful...	34510892
PI3K p110 beta/p85 alpha	IC50	=	2511.89	nM	5.6	Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full...	34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3162.28	nM	5.5	Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp...	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