Compound Detail

CHEMBL3617053

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O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617053
Phase	Preclinical
Structure Type	MOL
InChI Key	URSQNPPONHUJDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.6

MW (Da)

4.71

ALogP

HBA

HBD

88.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 3 subunit alpha CHEMBL4966	IC50	8.22	8.22	6.0	1
Sodium channel protein type 3 subunit alpha CHEMBL5163	IC50	7.77	7.77	17.0	1
Sodium channel protein type 1 subunit alpha CHEMBL1845	IC50	7.5	7.5	32.0	1
Sodium channel protein type 9 subunit alpha CHEMBL3312	IC50	7.17	7.17	68.0	1
Sodium channel protein type 2 subunit alpha CHEMBL4187	IC50	6.62	6.515	240.0	2
Sodium channel protein type 10 subunit alpha CHEMBL5451	IC50	5.52	5.52	3000.0	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	5.28	5.28	5200.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.04	5.04	9200.0	1
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	5.0	5.0	10000.0	1
Sodium channel protein type 8 subunit alpha CHEMBL5202	IC50	4.99	4.99	10300.0	1

Parameter	Value	Units	Species
CL	15.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 3 subunit alpha	IC50	=	6.0	nM	8.22	Inhibition of rat NaV1.3 by electrophysiological method	30108836
Sodium channel protein type 3 subunit alpha	IC50	=	17.0	nM	7.77	Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method	30108836
Sodium channel protein type 1 subunit alpha	IC50	=	32.0	nM	7.5	Inhibition of human NaV1.1	30108836
Sodium channel protein type 9 subunit alpha	IC50	=	68.0	nM	7.17	Inhibition of rat NaV1.7	30108836
Sodium channel protein type 2 subunit alpha	IC50	=	240.0	nM	6.62	Inhibition of human NaV1.2 channel by patch clamp electrophysiology assay	25927480
Sodium channel protein type 2 subunit alpha	IC50	=	393.0	nM	6.41	Inhibition of human NaV1.2	30108836
Sodium channel protein type 10 subunit alpha	IC50	=	3000.0	nM	5.52	Inhibition of human NaV1.8	30108836
Sodium channel protein type 9 subunit alpha	IC50	=	5200.0	nM	5.28	Inhibition of human NaV1.7	30108836
Sodium channel protein type 5 subunit alpha	IC50	=	9200.0	nM	5.04	Inhibition of human NaV1.5	30108836
Sodium channel protein type 4 subunit alpha	IC50	=	10000.0	nM	5.0	Inhibition of human NaV1.4	30108836
Sodium channel protein type 8 subunit alpha	IC50	=	10300.0	nM	4.99	Inhibition of human NaV1.6	30108836

PubMed	DOI	Target Context	# Activities
30108836	10.1039/C7MD00131B	Unchecked	7
-	10.6019/CHEMBL5303304	HEK-293T	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
25927480	10.1021/jm501981g	Unchecked	4
-	10.6019/CHEMBL5303304	U2OS	3
-	10.6019/CHEMBL5303304	Fibroblast	3
30108836	10.1039/C7MD00131B	No relevant target	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
30108836	10.1039/C7MD00131B	ADMET	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
30108836	10.1039/C7MD00131B	Sodium channel protein type 3 subunit alpha	2
30108836	10.1039/C7MD00131B	Sodium channel protein type 9 subunit alpha	2
30108836	10.1039/C7MD00131B	Sodium channel protein type 1 subunit alpha	1
30108836	10.1039/C7MD00131B	Sodium channel protein type 5 subunit alpha	1
30108836	10.1039/C7MD00131B	Sodium channel protein type 4 subunit alpha	1
30108836	10.1039/C7MD00131B	Sodium channel protein type 2 subunit alpha	1
-	10.6019/CHEMBL5665443	Uracil-DNA glycosylase	1
25927480	10.1021/jm501981g	Sodium channel protein type 2 subunit alpha	1
25927480	10.1021/jm501981g	Sodium channel protein type 4 subunit alpha	1
25927480	10.1021/jm501981g	Sodium channel protein type 8 subunit alpha	1

Data from ChEMBL 36 via Core Engine