Compound Detail

CHEMBL4747442

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CNCCC(Oc1cccc(N2CCN(C)c3cnccc3C2=O)c1)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747442
Phase	Preclinical
Structure Type	MOL
InChI Key	SFDCNWPOHFHZDB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.6

MW (Da)

3.97

ALogP

HBA

HBD

57.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.68

IC50 1 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-dependent calcium channel subunit alpha-2/delta-1 CHEMBL1919	Ki	6.68	6.6	208.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.47	6.47	341.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.47	6.47	341.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-dependent calcium channel subunit alpha-2/delta-1	Ki	=	208.0	nM	6.68	Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 ...	33591743
Voltage-dependent calcium channel subunit alpha-2/delta-1	Ki	=	300.0	nM	6.52	Binding Assay : Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 n...	-
Sodium-dependent noradrenaline transporter	IC50	=	341.0	nM	6.47	Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ ...	33591743
Sodium-dependent noradrenaline transporter	Ki	=	341.0	nM	6.47	Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membrane...	33591743

PubMed	DOI	Target Context	# Activities
33591743	10.1021/acs.jmedchem.0c01867	Sodium-dependent noradrenaline transporter	2
33591743	10.1021/acs.jmedchem.0c01867	Voltage-dependent calcium channel subunit alpha-2/delta-1	1

Data from ChEMBL 36 via Core Engine