Compound Detail

CHEMBL4561896

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CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4561896
Phase	Preclinical
Structure Type	MOL
InChI Key	NXXMPAIOHBNOPP-UEWDXFNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.9

MW (Da)

3.29

ALogP

HBA

HBD

108.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.85	8.85	1.4	1
SU-DHL-6 CHEMBL4296496	IC50	8.68	8.68	2.1	1
Pfeiffer CHEMBL4296489	IC50	8.32	7.825	4.8	2

Parameter	Value	Units	Species
CL	11.67	mL.min-1.kg-1	Homo sapiens
Fu	0.065	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.4	nM	8.85	Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bis...	31749910
SU-DHL-6	IC50	=	2.1	nM	8.68	Cytotoxicity against human SUDHL6 cells assessed as reduction in cell viability ...	31749910
Pfeiffer	IC50	=	4.8	nM	8.32	Cytotoxicity against human Pfeiffer cells assessed as reduction in cell viabilit...	31749910
Pfeiffer	IC50	=	47.0	nM	7.33	Cytotoxicity against human Pfeiffer cells assessed as reduction in protein bindi...	31749910

PubMed	DOI	Target Context	# Activities
31749910	10.1021/acsmedchemlett.9b00334	ADMET	3
31749910	10.1021/acsmedchemlett.9b00334	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
31749910	10.1021/acsmedchemlett.9b00334	Pfeiffer	2
31749910	10.1021/acsmedchemlett.9b00334	SU-DHL-6	1

Data from ChEMBL 36 via Core Engine