Compound Detail

CHEMBL3415305

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Cl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3415305
Phase	Preclinical
Structure Type	MOL
InChI Key	LZBBHFRRZLDHLE-UHFFFAOYSA-N
Parent Compound	CHEMBL3545108
Active Moiety	CHEMBL3545108

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.0

MW (Da)

4.19

ALogP

HBA

HBD

61.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 10.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 7 CHEMBL4805	IC50	10.22	9.2867	0.1	3
MDA-MB-231 CHEMBL400	IC50	5.06	5.06	8699.0	1
P2X purinoceptor 7 CHEMBL5183	IC50	4.93	4.93	11800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 7	IC50	=	0.06	nM	10.22	Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human...	27427902
P2X purinoceptor 7	IC50	=	0.23	nM	9.64	Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as...	27427902
P2X purinoceptor 7	IC50	=	10.0	nM	8.0	Antagonist activity at human P2X7 receptor	27427902
MDA-MB-231	IC50	=	8699.0	nM	5.06	Antiinvasive activity against human MDA-MB-231 cells measured after 48 hrs by tr...	27427902
P2X purinoceptor 7	IC50	=	11800.0	nM	4.93	Antagonist activity at P2X7 receptor in LPS-primed mouse J774.A1 cells assessed ...	25597334

PubMed	DOI	Target Context	# Activities
27427902	10.1021/acs.jmedchem.5b01690	P2X purinoceptor 7	3
27427902	10.1021/acs.jmedchem.5b01690	MDA-MB-231	2
25597334	10.1021/jm500324g	P2X purinoceptor 7	1

Data from ChEMBL 36 via Core Engine