Compound Detail

CHEMBL3589894

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CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589894
Phase	Preclinical
Structure Type	MOL
InChI Key	HPIUHDCRVYDAEJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

330.6

MW (Da)

3.65

ALogP

HBA

HBD

68.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H10Cl3N3O
MW	330.60
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	-1.04

Activity Summary

IC50 12 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 10 subunit alpha CHEMBL5451	IC50	6.72	6.15	190.0	2
Unchecked CHEMBL612545	IC50	6.51	6.435	310.0	2
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.05	5.05	9000.0	1
Sodium channel protein type 1 subunit alpha CHEMBL1845	IC50	4.89	4.89	13000.0	1
Sodium channel protein type 2 subunit alpha CHEMBL4187	IC50	4.89	4.87	12800.0	2
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	4.85	4.785	14000.0	2
Sodium channel protein type 3 subunit alpha CHEMBL5163	IC50	4.85	4.85	14000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.52	4.52	30000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	11.7	mL.min-1.kg-1	Rattus norvegicus
CL	13.3	mL.min-1.kg-1	Rattus norvegicus
CL	9.0	mL.min-1.g-1	Rattus norvegicus
CL	7.1	mL.min-1.g-1	Homo sapiens
F	91.0	%	Rattus norvegicus
T1/2	4.0	hr	Rattus norvegicus
T1/2	4.6	hr	Rattus norvegicus
Tmax	1.0	hr	Rattus norvegicus
Vd	3.0	L.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 10 subunit alpha	IC50	=	190.0	nM	6.72	Inhibition of human Nav1.8/beta1 expressed in HEK293 cells by manual patch clamp...	26101568
Unchecked	IC50	=	310.0	nM	6.51	Inhibition of Voltage gated sodium channel-mediated TTX-R current in human DRG n...	26101568
Unchecked	IC50	=	440.0	nM	6.36	Inhibition of Voltage gated sodium channel-mediated TTX-r current in rat DRG neu...	26101568
Sodium channel protein type 10 subunit alpha	IC50	=	2600.0	nM	5.58	Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in bl...	26101568
Sodium channel protein type 5 subunit alpha	IC50	=	9000.0	nM	5.05	Inhibition of human Nav1.5 expressed in HEK293 cells by IonWorks Quattro selecti...	26101568
Sodium channel protein type 1 subunit alpha	IC50	=	13000.0	nM	4.89	Inhibition of human Nav1.1 expressed in HEK293 cells by IonWorks Quattro selecti...	26101568
Sodium channel protein type 2 subunit alpha	IC50	=	12800.0	nM	4.89	Inhibition of human Nav1.2 expressed in HEK293 cells by IonWorks Quattro selecti...	26101568
Sodium channel protein type 2 subunit alpha	IC50	=	14000.0	nM	4.85	Inhibition of human Nav1.2 expressed in SHSY5Y cells assessed as reduction in bl...	26101568
Sodium channel protein type 3 subunit alpha	IC50	=	14000.0	nM	4.85	Inhibition of human Nav1.3 expressed in SHSY5Y cells assessed as reduction in bl...	26101568
Sodium channel protein type 9 subunit alpha	IC50	=	14000.0	nM	4.85	Inhibition of human Nav1.7 expressed in SHSY5Y cells assessed as reduction in bl...	26101568
Sodium channel protein type 9 subunit alpha	IC50	=	19000.0	nM	4.72	Inhibition of human Nav1.7 expressed in HEK293 cells by FRET assay	26101568
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	30000.0	nM	4.52	Inhibition of human ERG	26101568

Literature References

PubMed	DOI	Target Context	# Activities
26101568	10.1021/acsmedchemlett.5b00059	Rattus norvegicus	8
26101568	10.1021/acsmedchemlett.5b00059	Unchecked	6
26101568	10.1021/acsmedchemlett.5b00059	Sodium channel protein type 10 subunit alpha	2
26101568	10.1021/acsmedchemlett.5b00059	Sodium channel protein type 2 subunit alpha	2
26101568	10.1021/acsmedchemlett.5b00059	Sodium channel protein type 9 subunit alpha	2
26101568	10.1021/acsmedchemlett.5b00059	Liver microsome	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
26101568	10.1021/acsmedchemlett.5b00059	Sodium channel protein type 3 subunit alpha	1
26101568	10.1021/acsmedchemlett.5b00059	Sodium channel protein type 1 subunit alpha	1
26101568	10.1021/acsmedchemlett.5b00059	Sodium channel protein type 5 subunit alpha	1
26101568	10.1021/acsmedchemlett.5b00059	Voltage-gated inwardly rectifying potassium channel KCNH2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine