Compound Detail

CHEMBL3970885

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O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](F)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3970885
Phase	Preclinical
Structure Type	MOL
InChI Key	FWLFRXVPNVBXGR-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.4

MW (Da)

4.62

ALogP

HBA

HBD

55.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 7 subunit alpha CHEMBL3585	IC50	5.96	5.67	1100.0	3
Unchecked CHEMBL612545	IC50	5.54	5.54	2860.0	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	5.53	5.53	2980.0	1
Sodium channel protein type 8 subunit alpha CHEMBL5202	IC50	5.42	5.325	3800.0	2
Sodium channel protein type 10 subunit alpha CHEMBL5451	IC50	5.42	5.42	3850.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.59	4.59	25500.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.48	4.48	33000.0	1

Parameter	Value	Units	Species
CL	7.167	mL.min-1.kg-1	Rattus norvegicus
CL	5.0	mL.min-1.kg-1	Canis lupus familiaris
CL	5.0	mL.min-1.kg-1	Macaca mulatta
F	80.0	%	Rattus norvegicus
F	85.0	%	Canis lupus familiaris
F	110.0	%	Macaca mulatta
Fu	0.05	-	Rattus norvegicus
Fu	0.015	-	Rattus norvegicus
T1/2	5.44	hr	Rattus norvegicus
T1/2	13.4	hr	Canis lupus familiaris
T1/2	7.6	hr	Macaca mulatta

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 7 subunit alpha	IC50	=	1100.0	nM	5.96	Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells at -65 to 80 ...	35436748
Sodium channel protein type 7 subunit alpha	IC50	=	2800.0	nM	5.55	Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for...	35436748
Unchecked	IC50	=	2860.0	nM	5.54	Inhibition of rat Nav 1.7 by FRET based membrane potential assay	35436748
Sodium channel protein type 9 subunit alpha	IC50	=	2980.0	nM	5.53	FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE...	-
Sodium channel protein type 7 subunit alpha	IC50	=	3140.0	nM	5.5	Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells at -65 mV hol...	35436748
Sodium channel protein type 10 subunit alpha	IC50	=	3850.0	nM	5.42	FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE...	-
Sodium channel protein type 8 subunit alpha	IC50	=	3800.0	nM	5.42	Inhibition of human Nav1.8 by FRET based membrane potential assay	35436748
Sodium channel protein type 8 subunit alpha	IC50	=	5940.0	nM	5.23	Inhibition of human Nav 1.8 by manual electrophysiology method	35436748
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	25500.0	nM	4.59	Inhibition of hERG channel by electrophysiology	35436748
Sodium channel protein type 5 subunit alpha	IC50	=	33000.0	nM	4.48	Inhibition of human Nav 1.5 expressed in HEK293 cells at -90 mV holding potentia...	35436748

PubMed	DOI	Target Context	# Activities
35436748	10.1016/j.bmc.2022.116743	ADMET	40
35436748	10.1016/j.bmc.2022.116743	Sodium channel protein type 7 subunit alpha	3
35436748	10.1016/j.bmc.2022.116743	Unchecked	3
35436748	10.1016/j.bmc.2022.116743	Rattus norvegicus	3
35436748	10.1016/j.bmc.2022.116743	Sodium channel protein type 8 subunit alpha	2
35436748	10.1016/j.bmc.2022.116743	Voltage-gated inwardly rectifying potassium channel KCNH2	1
35436748	10.1016/j.bmc.2022.116743	No relevant target	1
35436748	10.1016/j.bmc.2022.116743	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine