Compound Detail

CHEMBL4556087

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COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4556087
Phase	Preclinical
Structure Type	MOL
InChI Key	YTBODSVQSOILIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

505.6

MW (Da)

3.02

ALogP

HBA

HBD

110.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H35N3O6S
MW	505.64
Aromatic Rings	2
Heavy Atoms	35
NP-Likeness	-0.66

Activity Summary

IC50 5 meas. best 8.4

Kd 5 meas. best 9.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	9.6	9.6	0.3	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	Kd	8.7	8.7	2.0	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.4	8.4	4.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.5	7.5	31.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	7.3	7.3	50.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	6.5	6.5	316.2	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	6.2	6.2	631.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.7	5.7	1995.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	5.6	5.6	2511.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.4	5.4	3981.1	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	148.0	ng.hr.mL-1	Rattus norvegicus
AUC	5000.0	ng.hr.mL-1	Rattus norvegicus
AUC	26300.0	ng.hr.mL-1	Rattus norvegicus
AUC	27500.0	ng.hr.mL-1	Rattus norvegicus
CL	2.5	mL.min-1.g-1	Rattus norvegicus
CL	0.9	mL.min-1.g-1	Sus scrofa domesticus
CL	0.9	mL.min-1.g-1	Homo sapiens
CL	48.0	mL.min-1.kg-1	Rattus norvegicus
CL	62.0	%	Rattus norvegicus
F	32.0	%	Rattus norvegicus
Fu	0.15	-	Rattus norvegicus
Fu	0.04	-	Homo sapiens
T1/2	2.1	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	0.2512	nM	9.6	Binding affinity to PI3Kdelta in human HL60 cell extract measured after 2 hrs by...	31855425
Phosphatidylinositol 3-kinase catalytic subunit type 3	Kd	=	1.995	nM	8.7	Binding affinity to VPS34 in human HL60 cell extract measured after 2 hrs by kin...	31855425
PI3-kinase p110-delta/p85-alpha	IC50	=	3.981	nM	8.4	Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	31.62	nM	7.5	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Kd	=	50.12	nM	7.3	Binding affinity to PI3Kbeta in human HL60 cell extract measured after 2 hrs by ...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	316.23	nM	6.5	Binding affinity to PI3Kalpha in human HL60 cell extract measured after 2 hrs by...	31855425
PI3K p110 beta/p85 alpha	IC50	=	630.96	nM	6.2	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	31855425
PI3-kinase p110-alpha/p85-alpha	IC50	=	1995.26	nM	5.7	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	2511.89	nM	5.6	Binding affinity to PI3Kgamma in human HL60 cell extract measured after 2 hrs by...	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

Literature References

PubMed	DOI	Target Context	# Activities
31855425	10.1021/acs.jmedchem.9b01585	ADMET	34
31855425	10.1021/acs.jmedchem.9b01585	Unchecked	4
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
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	No relevant target	1
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine