Compound Detail

CHEMBL4076061

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N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076061
Phase	Preclinical
Structure Type	MOL
InChI Key	SWRJANJAYCBSIK-VQIMIIECSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.0

MW (Da)

5.08

ALogP

HBA

HBD

94.3

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	7.62	7.62	24.0	2
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	5.4	5.4	4000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.12	5.12	7500.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.99	4.99	10300.0	2
Cytochrome P450 2D6 CHEMBL289	IC50	4.35	4.35	44500.0	1

Parameter	Value	Units	Species
AUC	174.08	ng.hr.mL-1	Rattus norvegicus
AUC	128.0	ng.hr.mL-1	Rattus norvegicus
AUC	174.08	ng.hr.mL-1	Rattus norvegicus
AUC	128.0	ng.hr.mL-1	Rattus norvegicus
AUC	128.0	ng.hr.mL-1	Rattus norvegicus
CL	39.2	mL.min-1.kg-1	Rattus norvegicus
CL	39.0	mL.min-1.kg-1	Rattus norvegicus
CL	39.2	mL.min-1.kg-1	Rattus norvegicus
Cmax	50.0	nM	Rattus norvegicus
F	18.4	%	Rattus norvegicus
F	18.0	%	Rattus norvegicus
Fu	0.008	-	Homo sapiens
Fu	0.02	-	Rattus norvegicus
T1/2	3.6	hr	Rattus norvegicus
T1/2	3.56	hr	Rattus norvegicus
T1/2	2.74	hr	Rattus norvegicus
Tmax	1.7	hr	Rattus norvegicus
Tmax	1.67	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	24.0	nM	7.62	Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potentia...	28385504
Sodium channel protein type 9 subunit alpha	IC50	=	24.0	nM	7.62	Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potentia...	29037948
Sodium channel protein type 4 subunit alpha	IC50	=	4000.0	nM	5.4	Inhibition of human Nav1.4 at -120 mV holding potential incubated over 5 mins me...	29037948
Cytochrome P450 2C9	IC50	=	7500.0	nM	5.12	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	29037948
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	10300.0	nM	4.99	Inhibition of human ERG	28385504
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	10300.0	nM	4.99	Inhibition of human ERG by Qpatch clamp assay	29037948
Cytochrome P450 2D6	IC50	=	44500.0	nM	4.35	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29037948

PubMed	DOI	Target Context	# Activities
29037948	10.1016/j.bmcl.2017.10.010	Rattus norvegicus	14
28385504	10.1016/j.bmcl.2017.03.043	Rattus norvegicus	7
29037948	10.1016/j.bmcl.2017.10.010	ADMET	6
29037948	10.1016/j.bmcl.2017.10.010	No relevant target	4
28385504	10.1016/j.bmcl.2017.03.043	ADMET	2
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 1A2	1
29037948	10.1016/j.bmcl.2017.10.010	Voltage-gated inwardly rectifying potassium channel KCNH2	1
29037948	10.1016/j.bmcl.2017.10.010	Sodium channel protein type 4 subunit alpha	1
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 3A4	1
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 2D6	1
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 2C19	1
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 2C9	1
28385504	10.1016/j.bmcl.2017.03.043	Sodium channel protein type 9 subunit alpha	1
29037948	10.1016/j.bmcl.2017.10.010	Sodium channel protein type 9 subunit alpha	1
28385504	10.1016/j.bmcl.2017.03.043	Voltage-gated inwardly rectifying potassium channel KCNH2	1
28385504	10.1016/j.bmcl.2017.03.043	Unchecked	1
28385504	10.1016/j.bmcl.2017.03.043	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine