Compound Detail

CHEMBL5882857

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COC(C)C#Cc1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5882857
Phase	Preclinical
Structure Type	MOL
InChI Key	ODMUNSPBAIJLIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.6

MW (Da)

3.49

ALogP

HBA

HBD

116.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.7	5.7	2000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.7	5.7	2000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.7	5.7	2000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2000.0	nM	5.7	PI3-Kinase HTRF Assay: PI3 Kinase α, β, γ or δ activity was assayed using the P...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2000.0	nM	5.7	PI3-Kinase HTRF Assay: PI3 Kinase α, β, γ or δ activity was assayed using the P...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2000.0	nM	5.7	PI3-Kinase HTRF Assay: PI3 Kinase α, β, γ or δ activity was assayed using the P...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3000.0	nM	5.52	PI3-Kinase HTRF Assay: PI3 Kinase α, β, γ or δ activity was assayed using the P...	-

Data from ChEMBL 36 via Core Engine