Compound Detail

CHEMBL4062780

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CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062780
Phase	Preclinical
Structure Type	MOL
InChI Key	XBIMZDZZPNFVOV-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.0

MW (Da)

4.41

ALogP

HBA

HBD

74.3

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 10.05

EC50 1 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 8 subunit alpha CHEMBL5202	IC50	10.05	10.05	0.1	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	7.92	7.46	12.0	2
Sodium channel protein type 9 subunit alpha CHEMBL3414411	IC50	7.89	7.48	13.0	3
Mus musculus CHEMBL375	IC50	7.35	7.35	45.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.51	5.51	3100.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	5.25	5.25	5600.0	1

Parameter	Value	Units	Species
CL	460.0	mL.min-1.kg-1	Rattus norvegicus
F	61.0	%	Rattus norvegicus
Fu	0.82	-	Mus musculus
Tmax	3.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 8 subunit alpha	IC50	=	0.09	nM	10.05	Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins ...	34141090
Sodium channel protein type 9 subunit alpha	IC50	=	12.0	nM	7.92	Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at hol...	28389149
Sodium channel protein type 9 subunit alpha	IC50	=	13.0	nM	7.89	Inhibition of 50% inactivated mouse Nav1.7 expressed in HEK293 cells at holding ...	28389149
Sodium channel protein type 9 subunit alpha	IC50	=	13.0	nM	7.89	Inhibition of mouse Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins ...	34141090
Mus musculus	IC50	=	45.0	nM	7.35	Analgesic activity in formalin-induced nociceptive C57BL/6 mouse model assessed ...	28389149
Sodium channel protein type 9 subunit alpha	IC50	=	100.0	nM	7.0	Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins ...	34141090
Sodium channel protein type 9 subunit alpha	IC50	=	220.0	nM	6.66	Inhibition of mouse Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins ...	34141090
Cytochrome P450 2D6	IC50	=	3100.0	nM	5.51	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	28389149
Nuclear receptor subfamily 1 group I member 2	EC50	=	5600.0	nM	5.25	Activation of PXR (unknown origin)	28389149

PubMed	DOI	Target Context	# Activities
28389149	10.1016/j.bmcl.2017.03.085	Mus musculus	4
28389149	10.1016/j.bmcl.2017.03.085	No relevant target	3
34141090	10.1021/acsmedchemlett.1c00218	Sodium channel protein type 9 subunit alpha	3
28389149	10.1016/j.bmcl.2017.03.085	Sodium channel protein type 9 subunit alpha	2
28389149	10.1016/j.bmcl.2017.03.085	Rattus norvegicus	2
28389149	10.1016/j.bmcl.2017.03.085	Plasma	2
28389149	10.1016/j.bmcl.2017.03.085	Unchecked	2
34141090	10.1021/acsmedchemlett.1c00218	Unchecked	1
28389149	10.1016/j.bmcl.2017.03.085	Sodium channel protein type 5 subunit alpha	1
34141090	10.1021/acsmedchemlett.1c00218	Sodium channel protein type 8 subunit alpha	1
28389149	10.1016/j.bmcl.2017.03.085	Muscarinic acetylcholine receptor M1	1
28389149	10.1016/j.bmcl.2017.03.085	5-hydroxytryptamine receptor 2B	1
28389149	10.1016/j.bmcl.2017.03.085	Alpha-2B adrenergic receptor	1
28389149	10.1016/j.bmcl.2017.03.085	Alpha-2A adrenergic receptor	1
28389149	10.1016/j.bmcl.2017.03.085	Alpha-1D adrenergic receptor	1
28389149	10.1016/j.bmcl.2017.03.085	Nuclear receptor subfamily 1 group I member 2	1
28389149	10.1016/j.bmcl.2017.03.085	Cytochrome P450 2D6	1
28389149	10.1016/j.bmcl.2017.03.085	Cytochrome P450 2C9	1
28389149	10.1016/j.bmcl.2017.03.085	Cytochrome P450 3A4	1
28389149	10.1016/j.bmcl.2017.03.085	ADMET	1

Data from ChEMBL 36 via Core Engine