Compound Detail

CHEMBL5094364

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Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5094364
Phase	Preclinical
Structure Type	MOL
InChI Key	BHFJVMZATJXYCO-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

608.8

MW (Da)

3.82

ALogP

HBA

HBD

133.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	9.15	8.85	0.7	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	8.89	8.89	1.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.9	6.875	125.9	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.69	5.69	2055.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	0.7	nM	9.15	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	0.7943	nM	9.1	Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP productio...	34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1.0	nM	9.0	Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibi...	34080862
Unchecked	IC50	=	1.3	nM	8.89	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.012	nM	8.3	Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as in...	34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	125.89	nM	6.9	Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP productio...	34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	140.0	nM	6.85	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2055.0	nM	5.69	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-

PubMed	DOI	Target Context	# Activities
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine