Compound Detail

CHEMBL4581474

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COc1ncc(N2CCc3ncnc(-c4ccnc(N[C@H]5CC[C@H](O)CC5)c4)c3C2)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4581474
Phase	Preclinical
Structure Type	MOL
InChI Key	RXKIAMVXRIBVOB-KESTWPANSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.6

MW (Da)

3.53

ALogP

HBA

HBD

96.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B-cell CHEMBL614701	IC50	7.62	7.62	24.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.57	7.57	27.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.14	5.14	7300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B-cell	IC50	=	24.0	nM	7.62	Antiproliferative activity against anti-IgM antibody-stimulated BALB/c mouse B c...	30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	27.0	nM	7.57	Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40...	30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	7300.0	nM	5.14	Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 h...	30755348

PubMed	DOI	Target Context	# Activities
30755348	10.1016/j.bmc.2019.02.001	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
30755348	10.1016/j.bmc.2019.02.001	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
30755348	10.1016/j.bmc.2019.02.001	B-cell	1

Data from ChEMBL 36 via Core Engine