Compound Detail

CHEMBL4210866

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Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4210866
Phase	Preclinical
Structure Type	MOL
InChI Key	BBOCDUNYRYILGP-LJLRIERRSA-N
Parent Compound	CHEMBL4300639
Active Moiety	CHEMBL4300639

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.0

MW (Da)

5.11

ALogP

HBA

HBD

97.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	7.06	7.06	88.0	1
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	5.54	5.54	2900.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.52	5.52	3000.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.4	5.4	4020.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.34	5.34	4600.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.93	4.93	11800.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.58	4.58	26200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.48	4.48	33000.0	1

Parameter	Value	Units	Species
AUC	2514.22	ng.hr.mL-1	Rattus norvegicus
AUC	2483.56	ng.hr.mL-1	Rattus norvegicus
AUC	2483.56	ng.hr.mL-1	Rattus norvegicus
CL	19.8	mL.min-1.kg-1	Rattus norvegicus
CL	19.8	mL.min-1.kg-1	Rattus norvegicus
CL	17.5	mL.min-1.kg-1	Homo sapiens
CL	30.4	mL.min-1.kg-1	Rattus norvegicus
Cmax	660.0	nM	Rattus norvegicus
F	30.0	%	Rattus norvegicus
Fu	0.004	-	Homo sapiens
Fu	0.029	-	Rattus norvegicus
T1/2	3.64	hr	Rattus norvegicus
T1/2	3.39	hr	Rattus norvegicus
Tmax	2.67	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	88.0	nM	7.06	Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potentia...	29037948
Sodium channel protein type 4 subunit alpha	IC50	=	2900.0	nM	5.54	Inhibition of human Nav1.4 at -120 mV holding potential incubated over 5 mins me...	29037948
Cytochrome P450 2D6	IC50	=	3000.0	nM	5.52	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29037948
Sodium channel protein type 5 subunit alpha	IC50	=	4020.0	nM	5.4	Inhibition of human Nav1.5 expressed in HEK293 cells at -120 mV holding potentia...	29037948
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4600.0	nM	5.34	Inhibition of human ERG by Qpatch clamp assay	29037948
Cytochrome P450 2C9	IC50	=	11800.0	nM	4.93	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	29037948
Cytochrome P450 2C19	IC50	=	26200.0	nM	4.58	Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate...	29037948
Cytochrome P450 3A4	IC50	=	33000.0	nM	4.48	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	Rattus norvegicus	17
29037948	10.1016/j.bmcl.2017.10.010	ADMET	13
29037948	10.1016/j.bmcl.2017.10.010	No relevant target	3
29037948	10.1016/j.bmcl.2017.10.010	Unchecked	2
29037948	10.1016/j.bmcl.2017.10.010	Sodium channel protein type 9 subunit alpha	1
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