Compound Detail

CHEMBL4860369

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COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4860369
Phase	Preclinical
Structure Type	MOL
InChI Key	LPJAKJUVEMSSSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.7

MW (Da)

4.84

ALogP

HBA

HBD

123.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.64

Ki 4 meas. best 10.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	Ki	10.1	10.1	0.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	9.64	9.64	0.2	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	Ki	9.6	9.6	0.2	1
PI3K p110 beta/p85 alpha CHEMBL3038510	Ki	9.43	9.43	0.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	9.36	9.36	0.4	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	8.36	8.36	4.4	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	7.88	7.88	13.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	7.74	7.74	18.1	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.86	6.86	138.2	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.34	5.34	4610.0	1

Parameter	Value	Units	Species
AUC	16596.0	ng.hr.mL-1	Mus musculus
AUC	58235.0	ng.hr.mL-1	Mus musculus
CL	1.0	mL.min-1.kg-1	Mus musculus
Cmax	5328.75	nM	Mus musculus
F	35.08	%	Mus musculus
T1/2	3.66	hr	Mus musculus
T1/2	23.4	hr	Mus musculus
Tmax	0.25	hr	Mus musculus
Vd	0.31	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	Ki	=	0.08	nM	10.1	Inhibition of human PI3K p110delta/p85alpha by HTRF assay	34795869
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	0.23	nM	9.64	Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay	34795869
PI3-kinase p110-alpha/p85-alpha	Ki	=	0.25	nM	9.6	Inhibition of human PI3K p110alpha/p85alpha by HTRF assay	34795869
PI3K p110 beta/p85 alpha	Ki	=	0.37	nM	9.43	Inhibition of human PI3K p110beta/p85alpha by HTRF assay	34795869
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	0.44	nM	9.36	Inhibition of human PI3Kgamma by HTRF assay	34795869
Serine/threonine-protein kinase pim-3	IC50	=	4.39	nM	8.36	Inhibition of PIM3 (unknown origin) using ARKRRRHPSGPPTA as peptide substrate by...	34795869
Serine/threonine-protein kinase pim-2	IC50	=	13.3	nM	7.88	Inhibition of PIM2 (unknown origin) using ARKRRRHPSGPPTA as peptide substrate by...	34795869
Serine/threonine-protein kinase pim-1	IC50	=	18.12	nM	7.74	Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hr...	34795869
Serine/threonine-protein kinase mTOR	IC50	=	138.17	nM	6.86	Inhibition of mTOR (unknown origin) by LanthaScreen assay	34795869
Cytochrome P450 2C9	IC50	=	4610.0	nM	5.34	Inhibition of CYP2C9 (unknown origin)	34795869

PubMed	DOI	Target Context	# Activities
34795869	10.1021/acsmedchemlett.1c00412	ADMET	12
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase PIM	2
34795869	10.1021/acsmedchemlett.1c00412	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase mTOR	1
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase pim-1	1
34795869	10.1021/acsmedchemlett.1c00412	PI3-kinase p110-alpha/p85-alpha	1
34795869	10.1021/acsmedchemlett.1c00412	PI3K p110 beta/p85 alpha	1
34795869	10.1021/acsmedchemlett.1c00412	PI3-kinase p110-delta/p85-alpha	1
34795869	10.1021/acsmedchemlett.1c00412	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase pim-2	1
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase pim-3	1
34795869	10.1021/acsmedchemlett.1c00412	Cytochrome P450 2C9	1
34795869	10.1021/acsmedchemlett.1c00412	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine