Compound Detail

CHEMBL4203948

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4203948
Phase	Preclinical
Structure Type	MOL
InChI Key	ARRVBLHOZYTNSM-IUFJOMBNSA-N
Parent Compound	CHEMBL4301340
Active Moiety	CHEMBL4301340

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.1

MW (Da)

5.73

ALogP

HBA

HBD

80.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	7.47	7.35	34.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.36	5.36	4400.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.24	5.24	5700.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.66	4.66	22000.0	1
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	4.6	4.6	25200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.36	4.36	43400.0	1

Parameter	Value	Units	Species
AUC	1317.75	ng.hr.mL-1	Rattus norvegicus
AUC	1641.78	ng.hr.mL-1	Rattus norvegicus
AUC	1641.78	ng.hr.mL-1	Rattus norvegicus
CL	37.0	mL.min-1.kg-1	Rattus norvegicus
CL	37.0	mL.min-1.kg-1	Rattus norvegicus
CL	66.9	mL.min-1.kg-1	Homo sapiens
CL	136.8	mL.min-1.kg-1	Rattus norvegicus
Cmax	620.0	nM	Rattus norvegicus
F	37.0	%	Rattus norvegicus
Fu	0.015	-	Homo sapiens
Fu	0.035	-	Rattus norvegicus
T1/2	1.56	hr	Rattus norvegicus
T1/2	2.56	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	=	34.0	nM	7.47	Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potentia...	29037948
Sodium channel protein type 9 subunit alpha	IC50	=	59.0	nM	7.23	Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potentia...	29037948
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4400.0	nM	5.36	Inhibition of human ERG by Qpatch clamp assay	29037948
Cytochrome P450 2C9	IC50	=	5700.0	nM	5.24	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	29037948
Cytochrome P450 2D6	IC50	=	22000.0	nM	4.66	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29037948
Sodium channel protein type 4 subunit alpha	IC50	=	25200.0	nM	4.6	Inhibition of human Nav1.4 at -120 mV holding potential incubated over 5 mins me...	29037948
Cytochrome P450 3A4	IC50	=	43400.0	nM	4.36	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei...	29037948

PubMed	DOI	Target Context	# Activities
29037948	10.1016/j.bmcl.2017.10.010	ADMET	37
29037948	10.1016/j.bmcl.2017.10.010	Rattus norvegicus	18
29037948	10.1016/j.bmcl.2017.10.010	No relevant target	4
29037948	10.1016/j.bmcl.2017.10.010	Sodium channel protein type 9 subunit alpha	2
29037948	10.1016/j.bmcl.2017.10.010	Unchecked	2
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 1A2	1
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 2C9	1
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 2C19	1
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 2D6	1
29037948	10.1016/j.bmcl.2017.10.010	Cytochrome P450 3A4	1
29037948	10.1016/j.bmcl.2017.10.010	Sodium channel protein type 5 subunit alpha	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	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine