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Compound Detail

CHEMBL2325622

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CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325622
Phase Preclinical
Structure Type MOL
InChI Key QESPTBXFDDSHIF-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

539.0
MW (Da)
4.41
ALogP
9
HBA
1
HBD
102.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClF2N6O3S2
MW 538.99
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.65

Activity Summary

IC50 8 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630766
 IC50 9.26 9.26 0.6 1
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 8.72 8.72 1.9 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.59 8.555 2.6 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.58 6.58 264.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.37 6.37 427.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.53 4.53 29291.0 1
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
CHEMBL4630763
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 0.55 nM 9.26 Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 1.9 nM 8.72 Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 9 subunit alpha IC50 = 2.6 nM 8.59 Inhibition of NaV1.7 ion channel (unknown origin) 23177785
Sodium channel protein type 9 subunit alpha IC50 = 3.0 nM 8.52 Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... 28682065
Cytochrome P450 2C9 IC50 = 264.0 nM 6.58 Inhibition of CYP2C9 (unknown origin) 28682065
Cytochrome P450 3A4 IC50 = 427.0 nM 6.37 Inhibition of CYP3A4 (unknown origin) 28682065
Sodium channel protein type 5 subunit alpha IC50 = 29291.0 nM 4.53 Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 5 subunit alpha/beta-1/beta-2 IC50 = 75000.0 nM 4.12 Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 3
- 10.6019/CHEMBL3301361 No relevant target 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 2
23177785 10.1016/j.bmcl.2012.10.102 Sodium channel protein type 9 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 5 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 9 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Cytochrome P450 3A4 1
28682065 10.1021/acs.jmedchem.7b00598 Cytochrome P450 2C9 1
28682065 10.1021/acs.jmedchem.7b00598 Liver 1
28682065 10.1021/acs.jmedchem.7b00598 No relevant target 1
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 1 subunit alpha/beta-1/beta-2 1
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 5 subunit alpha/beta-1/beta-2 1

Data from ChEMBL 36 via Core Engine