Compound Detail

CHEMBL4858100

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Nc1cccc2nc([C@@H](Nc3ncnc4nc[nH]c34)C3CC3)n(-c3ccccc3)c(=O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858100
Phase	Preclinical
Structure Type	MOL
InChI Key	IQDBKFTVYYBTJD-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

3.20

ALogP

HBA

HBD

127.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.97	8.97	1.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.61	7.61	24.7	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	6.43	6.43	369.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.25	6.25	562.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	1.07	nM	8.97	Inhibition of recombinant human full length His-tagged p110delta/p85alpha expres...	34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	24.7	nM	7.61	Inhibition of recombinant human full length His-tagged p110gamma expressed in ba...	34332211
PI3-kinase p110-alpha/p85-alpha	IC50	=	369.0	nM	6.43	Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a...	34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	562.0	nM	6.25	Inhibition of recombinant human full length His-tagged p110beta expressed in bac...	34332211

PubMed	DOI	Target Context	# Activities
34332211	10.1016/j.bmc.2021.116312	SU-DHL-5	1
34332211	10.1016/j.bmc.2021.116312	MOLT-4	1
34332211	10.1016/j.bmc.2021.116312	PI3-kinase p110-alpha/p85-alpha	1
34332211	10.1016/j.bmc.2021.116312	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34332211	10.1016/j.bmc.2021.116312	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34332211	10.1016/j.bmc.2021.116312	PI3-kinase p110-delta/p85-alpha	1
34332211	10.1016/j.bmc.2021.116312	Unchecked	1

Data from ChEMBL 36 via Core Engine