Compound Detail

CHEMBL4545906

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COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cnc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4545906
Phase	Preclinical
Structure Type	MOL
InChI Key	PWOYOIVVVCAQON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.7

MW (Da)

3.08

ALogP

HBA

HBD

119.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	7.7	7.7	19.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.6	7.6	25.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.4	5.4	3981.1	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.3	5.3	5011.9	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.1	5.1	7943.3	1

Parameter	Value	Units	Species
AUC	-	-	Rattus norvegicus
CL	0.9	mL.min-1.g-1	Sus scrofa domesticus
CL	0.9	mL.min-1.g-1	Rattus norvegicus
CL	41.0	mL.min-1.kg-1	Rattus norvegicus
CL	0.9	mL.min-1.g-1	Homo sapiens
F	-	%	Rattus norvegicus
Fu	0.228	-	Homo sapiens
Fu	0.061	-	Rattus norvegicus
T1/2	2.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	19.95	nM	7.7	Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	25.12	nM	7.6	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3981.07	nM	5.4	Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp...	31855425
PI3K p110 beta/p85 alpha	IC50	=	5011.87	nM	5.3	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	31855425
PI3-kinase p110-alpha/p85-alpha	IC50	=	7943.28	nM	5.1	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425

PubMed	DOI	Target Context	# Activities
31855425	10.1021/acs.jmedchem.9b01585	ADMET	11
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
31855425	10.1021/acs.jmedchem.9b01585	PI3-kinase p110-delta/p85-alpha	1
31855425	10.1021/acs.jmedchem.9b01585	PI3-kinase p110-alpha/p85-alpha	1
31855425	10.1021/acs.jmedchem.9b01585	PI3K p110 beta/p85 alpha	1
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
31855425	10.1021/acs.jmedchem.9b01585	No relevant target	1

Data from ChEMBL 36 via Core Engine