Compound Detail

CHEMBL3617063

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Nc1nc2cc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)ccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617063
Phase	Preclinical
Structure Type	MOL
InChI Key	NLTQZTZBFNPMDH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.0

MW (Da)

5.19

ALogP

HBA

HBD

135.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 2 subunit alpha CHEMBL4187	IC50	9.7	9.7	0.2	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	9.52	9.02	0.3	4
Sodium channel protein type 8 subunit alpha CHEMBL5202	IC50	9.1	9.1	0.8	1
Sodium channel protein type 10 subunit alpha CHEMBL5451	IC50	5.42	5.42	3850.0	1
Sodium channel protein type 1 subunit alpha CHEMBL1845	IC50	5.2	5.2	6380.0	1
Sodium channel protein type 3 subunit alpha CHEMBL5163	IC50	5.03	5.03	9330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 2 subunit alpha	IC50	=	0.2	nM	9.7	Inhibition of full length human Nav1.2 channel expressed in HEK cells co-express...	26985315
Sodium channel protein type 9 subunit alpha	IC50	=	0.3	nM	9.52	Inhibition of full length human Nav1.7 channel expressed in HEK cells co-express...	26985315
Sodium channel protein type 9 subunit alpha	IC50	=	0.3	nM	9.52	Inhibition of full length human Nav1.7 channel expressed in HEK cells co-express...	26985315
Sodium channel protein type 9 subunit alpha	IC50	=	0.3	nM	9.52	Electrophysiological Assay (In vitro Assay): Patch voltage clamp electrophysiolo...	-
Sodium channel protein type 8 subunit alpha	IC50	=	0.8	nM	9.1	Inhibition of full length human Nav1.6 channel expressed in HEK cells co-express...	26985315
Sodium channel protein type 9 subunit alpha	IC50	=	30.0	nM	7.52	Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp elec...	25927480
Sodium channel protein type 10 subunit alpha	IC50	=	3850.0	nM	5.42	Inhibition of full length human Nav1.8 channel expressed in HEK cells co-express...	26985315
Sodium channel protein type 1 subunit alpha	IC50	=	6380.0	nM	5.2	Inhibition of full length human Nav1.1 channel expressed in HEK cells co-express...	26985315
Sodium channel protein type 3 subunit alpha	IC50	=	9330.0	nM	5.03	Inhibition of full length human Nav1.3 channel expressed in HEK cells co-express...	26985315

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	U2OS	6
26985315	10.1021/acsmedchemlett.5b00447	Sodium channel protein type 9 subunit alpha	4
26985315	10.1021/acsmedchemlett.5b00447	Unchecked	4
-	10.6019/CHEMBL5303304	Fibroblast	4
-	10.6019/CHEMBL5303304	HEK-293T	2
26985315	10.1021/acsmedchemlett.5b00447	Voltage-gated inwardly rectifying potassium channel KCNH2	1
-	10.6019/CHEMBL5665443	Uracil-DNA glycosylase	1
-	10.6019/CHEMBL5665443	Endonuclease 8-like 2	1
-	10.6019/CHEMBL5665443	Endonuclease 8-like 1	1
-	10.6019/CHEMBL5665443	Adenine DNA glycosylase	1
-	10.6019/CHEMBL5665443	DNA-3-methyladenine glycosylase	1
-	10.6019/CHEMBL5665443	Methyl-CpG-binding domain protein 4	1
26985315	10.1021/acsmedchemlett.5b00447	Sodium channel protein type 3 subunit alpha	1
25927480	10.1021/jm501981g	Sodium channel protein type 9 subunit alpha	1
26985315	10.1021/acsmedchemlett.5b00447	Sodium channel protein type 10 subunit alpha	1
26985315	10.1021/acsmedchemlett.5b00447	Sodium channel protein type 8 subunit alpha	1
26985315	10.1021/acsmedchemlett.5b00447	Sodium channel protein type 4 subunit alpha	1
26985315	10.1021/acsmedchemlett.5b00447	Sodium channel protein type 2 subunit alpha	1
26985315	10.1021/acsmedchemlett.5b00447	Sodium channel protein type 1 subunit alpha	1
26985315	10.1021/acsmedchemlett.5b00447	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine