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Compound Detail

CHEMBL501134

SAXITOXIN
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N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501134
Name SAXITOXIN
Phase Preclinical
Structure Type MOL
InChI Key RPQXVSUAYFXFJA-HGRQIUPRSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
-3.43
ALogP
6
HBA
8
HBD
179.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H17N7O4
MW 299.29
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.18

Activity Summary

IC50 14 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 9.0 9.0 1.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 8.96 8.96 1.1 1
Sodium channel protein type 4 subunit alpha
CHEMBL2072
 IC50 8.72 7.7525 1.9 4
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 8.64 8.64 2.3 1
Unchecked
CHEMBL612545
 IC50 8.64 8.64 2.3 1
Sodium channel protein type 4 subunit alpha
CHEMBL3509
 IC50 8.62 8.62 2.4 1
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 7.89 7.89 13.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.68 6.68 210.0 1
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 6.39 6.39 410.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.15 6.15 702.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 2 subunit alpha IC50 = 1.0 nM 9.0 Inhibition of human Nav1.2 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 8 subunit alpha IC50 = 1.1 nM 8.96 Inhibition of human Nav1.6 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 4 subunit alpha IC50 = 1.9 nM 8.72 Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp e... 36385936
Sodium channel protein type 1 subunit alpha IC50 = 2.3 nM 8.64 Inhibition of human Nav1.1 expressed in HEK293 cells by electrophysiology assay 31012583
Unchecked IC50 = 2.3 nM 8.64 Inhibition of human Nav1.7 T1398M-I1399D mutant expressed in CHO cells at -100 m... 36385936
Sodium channel protein type 4 subunit alpha IC50 = 2.4 nM 8.62 Binding Assay: In initial studies, we designed a set of molecules with branching... -
Sodium channel protein type 3 subunit alpha IC50 = 13.0 nM 7.89 Inhibition of human Nav1.3 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 4 subunit alpha IC50 = 19.0 nM 7.72 Inhibition of human Nav1.4 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 4 subunit alpha IC50 = 30.0 nM 7.52 Binding Assay: In initial studies, we designed a set of molecules with branching... -
Sodium channel protein type 4 subunit alpha IC50 = 90.0 nM 7.05 Binding Assay: In initial studies, we designed a set of molecules with branching... -
Sodium channel protein type 5 subunit alpha IC50 = 210.0 nM 6.68 Inhibition of human Nav1.5 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 7 subunit alpha IC50 = 410.0 nM 6.39 Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 702.0 nM 6.15 Inhibition of human Nav1.7 expressed in CHO cells at holding potential of -100 m... 30139550
Sodium channel protein type 9 subunit alpha IC50 = 702.0 nM 6.15 Inhibition of human Nav1.7 expressed in CHO cells at -100 mV holding potential b... 36385936

Literature References

PubMed DOI Target Context # Activities
31012583 10.1021/acs.jmedchem.8b01906 Unchecked 8
18698820 10.1021/np800066r Mus musculus 1
30139550 10.1016/j.bmcl.2018.08.007 Sodium channel protein type 9 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 7 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 1 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 2 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 3 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 4 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 5 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 8 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 10 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 11 subunit alpha 1
36385936 10.1021/acsmedchemlett.2c00378 Sodium channel protein type 4 subunit alpha 1
36385936 10.1021/acsmedchemlett.2c00378 Sodium channel protein type 9 subunit alpha 1
36385936 10.1021/acsmedchemlett.2c00378 Unchecked 1

Data from ChEMBL 36 via Core Engine