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Compound Detail

CHEMBL439496

VERATRIDINE
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COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439496
Name VERATRIDINE
Phase Preclinical
Structure Type MOL
InChI Key FVECELJHCSPHKY-YFUMOZOISA-N
2
Targets
15
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

673.8
MW (Da)
1.36
ALogP
12
HBA
6
HBD
178.6
PSA (Ų)
0.25
QED
3
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H51NO11
MW 673.80
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 2.17

Activity Summary

IC50 9 meas. best 5.4
Ki 4 meas. best 5.68
Kd 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.68 5.29 2100.0 4
Unchecked
CHEMBL612545
 IC50 5.4 5.1571 4000.0 7
Sodium channel alpha subunits; brain (Types I, II, III)
CHEMBL2095171
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2100.0 nM 5.68 Displacement of radioligand from rat sodium channel batrachotoxin binding site b... 9182127
Unchecked IC50 = 4000.0 nM 5.4 Displacement of [125I]batrachotoxin from rat cerebral cortex Sodium channel site... 26988801
Unchecked Ki = 4700.0 nM 5.33 Binding affinity to sodium channel site 2 (unknown origin) by radioligand displa... 23466604
Unchecked IC50 = 5280.0 nM 5.28 Inhibition of sodium channel site 2 18588282
Unchecked IC50 = 5200.0 nM 5.28 Binding affinity to sodium channel site 2 (unknown origin) by radioligand displa... 23466604
Unchecked IC50 = 7700.0 nM 5.11 Binding affinity to sodium channel site 2 (unknown origin) by radioligand displa... 23582449
Unchecked Ki = 8100.0 nM 5.09 Displacement of [3H] batrachotoxinin from rat sodium channel site 2 measured aft... 31112891
Unchecked Ki = 8800.0 nM 5.06 Displacement of radiolabeled veratridine from sodium channel site 2 18983139
Unchecked IC50 = 8900.0 nM 5.05 Displacement of [3H] batrachotoxinin from rat sodium channel site 2 measured aft... 31112891
Unchecked IC50 = 9800.0 nM 5.01 Displacement of radiolabeled veratridine from sodium channel site 2 18983139
Unchecked IC50 = 10700.0 nM 4.97 Inhibition of rat Na+ channel site 2 20875743
Sodium channel alpha subunits; brain (Types I, II, III) IC50 = 22000.0 nM 4.66 Inhibition of [3H]batrachotoxin binding to rat brain neuronal membranes -

Literature References

PubMed DOI Target Context # Activities
31112891 10.1016/j.ejmech.2019.04.064 Unchecked 2
18983139 10.1021/jm8007618 Unchecked 2
22483840 10.1016/j.bmc.2012.03.034 Unchecked 2
23466604 10.1016/j.ejmech.2013.01.044 Unchecked 2
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
26988801 10.1016/j.bmc.2016.03.006 Unchecked 1
25927480 10.1021/jm501981g Mus musculus 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23582449 10.1016/j.bmc.2013.03.016 Unchecked 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
- 10.1016/S0960-894X(96)00596-3 Sodium channel alpha subunits; brain (Types I, II, III) 1
22483840 10.1016/j.bmc.2012.03.034 Mus musculus 1
20875743 10.1016/j.bmc.2010.07.034 Unchecked 1
18588282 10.1021/jm701575k Unchecked 1
9182127 10.1021/np960482l Unchecked 1
18024137 10.1016/j.bmc.2007.10.090 Unchecked 1
15615517 10.1021/jm049504o Bifunctional purine biosynthesis protein ATIC 1

Data from ChEMBL 36 via Core Engine