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Compound Detail

CHEMBL339427

TUBOCURARINE
💊 Approved Drug
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💊 Approved Drug
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339427
Name TUBOCURARINE
Phase Approved
Structure Type MOL
InChI Key JFJZZMVDLULRGK-URLMMPGGSA-O
Therapeutic ✓ Yes

Known Names

D-tubocurarine Tubocurarine Tubocurarine cation Tubocurarine ion
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

609.7
MW (Da)
6.70
ALogP
7
HBA
2
HBD
80.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1945
Availability Discontinued
Chirality Single Enantiomer

Routes of Administration

Parenteral

Flags

Natural Product

Extended Properties

Molecular Formula C37H41N2O6+
MW 609.74
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 2.26

ATC Classification

M03AA02
tubocurarine
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: MUSCLE RELAXANTS

Activity Summary

IC50 4 meas. best 5.03
Ki 3 meas. best 5.73
Kd 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinic acetylcholine receptor alpha 5 subunit
CHEMBL2366408
 Ki 5.73 5.73 1880.0 1
Unchecked
CHEMBL612545
 Kd 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 Ki 5.46 5.455 3480.0 2
Multidrug and toxin extrusion protein 1
CHEMBL1743126
 IC50 5.03 5.03 9400.0 1
ATP-binding cassette sub-family C member 4
CHEMBL1743128
 IC50 5.02 5.02 9600.0 1
Multidrug and toxin extrusion protein 2
CHEMBL1743127
 IC50 4.26 4.26 55500.0 1
Solute carrier family 22 member 2
CHEMBL1743122
 IC50 4.1 4.1 78800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinic acetylcholine receptor alpha 5 subunit Ki = 1880.0 nM 5.73 Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly)... -
Unchecked Kd = 2200.0 nM 5.66 Binding affinity to MET in CD-1 mouse cochlea outer hair cells measured at -104 ... 31083995
Unchecked Ki = 3480.0 nM 5.46 Binding affinity to soluble acetylcholine receptor (unknown origin) 31188592
Unchecked Ki = 3570.0 nM 5.45 Displacement of [3H]alpha-bungarotoxin from nAChR in honeybee head membrane afte... -
Multidrug and toxin extrusion protein 1 IC50 = 9400.0 nM 5.03 Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1... 23241029
ATP-binding cassette sub-family C member 4 IC50 = 9600.0 nM 5.02 Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as... 23956101
Multidrug and toxin extrusion protein 2 IC50 = 55500.0 nM 4.26 Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after ... 23241029
Solute carrier family 22 member 2 IC50 = 78800.0 nM 4.1 Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 ... 23241029

Literature References

PubMed DOI Target Context # Activities
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
23241029 10.1021/jm301302s Multidrug and toxin extrusion protein 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
31083995 10.1021/acs.jmedchem.8b01325 Unchecked 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent noradrenaline transporter 1
37468498 10.1038/s41467-023-40064-9 Acetylcholinesterase 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 1
31188592 10.1021/acs.jmedchem.8b01732 Unchecked 1
- 10.1584/jpestics.17.4_231 Unchecked 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 3 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 2 1
23956101 10.1093/toxsci/kft176 Bile salt export pump 1
20829430 10.1093/toxsci/kfq269 Bile salt export pump 1
23241029 10.1021/jm301302s Multidrug and toxin extrusion protein 2 1
23241029 10.1021/jm301302s Solute carrier family 22 member 2 1

Data from ChEMBL 36 via Core Engine