Compound Detail

CHEMBL5176104

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N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5176104
Phase	Preclinical
Structure Type	MOL
InChI Key	OZAUCXKCFJDDRB-YZQOHXRLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.6

MW (Da)

-2.09

ALogP

HBA

HBD

194.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 7 subunit alpha CHEMBL3585	IC50	7.14	7.14	72.0	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	7.14	7.14	72.0	1
Sodium channel protein type 9 subunit alpha CHEMBL3414411	IC50	5.42	5.42	3780.0	1
Sodium channel protein type 9 subunit alpha CHEMBL3312	IC50	5.3	5.3	4950.0	1
Unchecked CHEMBL612545	IC50	4.75	4.735	17900.0	2
Sodium channel protein type 3 subunit alpha CHEMBL5163	IC50	4.18	4.18	65300.0	1
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	4.09	4.08	80700.0	2

Parameter	Value	Units	Species
CL	3.24	mL.min-1.kg-1	Rattus norvegicus
CL	1.23	mL.min-1.kg-1	Macaca fascicularis
F	2.0	%	Macaca fascicularis
Fu	0.33	-	Homo sapiens
Fu	0.27	-	Macaca fascicularis
T1/2	3.51	hr	Macaca fascicularis
T1/2	0.841	hr	Rattus norvegicus
Vd	0.217	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	72.0	nM	7.14	Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp e...	36385936
Sodium channel protein type 7 subunit alpha	IC50	=	72.0	nM	7.14	Inhibition of human Nav1.7 expressed in HEK293 cells at -120 mV holding potentia...	36385936
Sodium channel protein type 9 subunit alpha	IC50	=	3780.0	nM	5.42	Inhibition of mouse Nav1.7 at -120 mV holding potential by automated patch clamp...	36385936
Sodium channel protein type 9 subunit alpha	IC50	=	4950.0	nM	5.3	Inhibition of rat Nav1.7 at -120 mV holding potential by automated patch clamp e...	36385936
Unchecked	IC50	=	17900.0	nM	4.75	Inhibition of human Nav1.6 expressed in HEK293 cells at -120 mV holding potentia...	36385936
Unchecked	IC50	=	19000.0	nM	4.72	Inhibition of human Nav1.6 expressed in HEK293 cells by whole cell patch clamp e...	36385936
Sodium channel protein type 3 subunit alpha	IC50	=	65300.0	nM	4.18	Inhibition of human Nav1.3 expressed in CHO cells at -120 mV holding potential b...	36385936
Sodium channel protein type 4 subunit alpha	IC50	=	80700.0	nM	4.09	Inhibition of human Nav1.4 expressed in HEK293 cells at -120 mV holding potentia...	36385936
Sodium channel protein type 4 subunit alpha	IC50	=	85000.0	nM	4.07	Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp e...	36385936

PubMed	DOI	Target Context	# Activities
36385936	10.1021/acsmedchemlett.2c00378	ADMET	14
36385936	10.1021/acsmedchemlett.2c00378	Sodium channel protein type 9 subunit alpha	3
36385936	10.1021/acsmedchemlett.2c00378	Sodium channel protein type 4 subunit alpha	2
36385936	10.1021/acsmedchemlett.2c00378	Sodium channel protein type 5 subunit alpha	2
36385936	10.1021/acsmedchemlett.2c00378	Unchecked	2
36385936	10.1021/acsmedchemlett.2c00378	Sodium channel protein type 1 subunit alpha	1
36385936	10.1021/acsmedchemlett.2c00378	Sodium channel protein type 2 subunit alpha	1
36385936	10.1021/acsmedchemlett.2c00378	Sodium channel protein type 3 subunit alpha	1
36385936	10.1021/acsmedchemlett.2c00378	Sodium channel protein type 8 subunit alpha	1
36385936	10.1021/acsmedchemlett.2c00378	Voltage-gated inwardly rectifying potassium channel KCNH2	1
36385936	10.1021/acsmedchemlett.2c00378	Voltage-dependent L-type calcium channel subunit alpha-1C	1
36385936	10.1021/acsmedchemlett.2c00378	Cytochrome P450 2C9	1
36385936	10.1021/acsmedchemlett.2c00378	Cytochrome P450 2D6	1
36385936	10.1021/acsmedchemlett.2c00378	Cytochrome P450 3A4	1
36385936	10.1021/acsmedchemlett.2c00378	Sodium channel protein type 7 subunit alpha	1

Data from ChEMBL 36 via Core Engine