Compound Detail

CHEMBL3632693

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COc1cc(C(F)(F)F)ccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3632693
Phase	Preclinical
Structure Type	MOL
InChI Key	YALYZRWQAGAROS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

3.57

ALogP

HBA

HBD

62.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL3414411	IC50	6.48	6.48	330.0	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	6.32	6.32	480.0	1
Sodium channel protein type 1 subunit alpha CHEMBL1845	IC50	6.04	6.04	910.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.25	5.25	5600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	330.0	nM	6.48	Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay	26358159
Sodium channel protein type 9 subunit alpha	IC50	=	480.0	nM	6.32	Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay	26358159
Sodium channel protein type 1 subunit alpha	IC50	=	910.0	nM	6.04	Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay	26358159
Sodium channel protein type 5 subunit alpha	IC50	=	5600.0	nM	5.25	Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay	26358159

PubMed	DOI	Target Context	# Activities
26358159	10.1016/j.bmcl.2015.09.005	Sodium channel protein type 9 subunit alpha	2
26358159	10.1016/j.bmcl.2015.09.005	Sodium channel protein type 1 subunit alpha	1
26358159	10.1016/j.bmcl.2015.09.005	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine