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Compound Detail

CHEMBL2107554

SODIUM DIBUNATE
💊 Approved Drug
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💊 Approved Drug
CC(C)(C)c1ccc2c(S(=O)(=O)[O-])c(C(C)(C)C)ccc2c1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2107554
Name SODIUM DIBUNATE
Phase Approved
Structure Type MOL
InChI Key XYEXKDCAGSHWSD-UHFFFAOYSA-M
Parent Compound CHEMBL1865134
Active Moiety CHEMBL1865134

Known Names

1633 LABAZ Becantal Becantex Dibunafon Dibunate de sodium Dibunate sodium Dibunato de sodio Keuten L 1633L L-1633 L-1633L Linctussal +1 more
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
13
Known Names

Molecular Properties

320.4
MW (Da)
4.68
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Withdrawn
Chirality Achiral

Flags

Withdrawn

Extended Properties

Molecular Formula C18H23NaO3S
MW 342.44
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.25

Drug Warnings

Withdrawn
neurotoxicity
central nervous system toxicity in experimental mice. Prolonged administration in humans results in reduction in granular leukocytes
Country: Philippines   Year: 1982
Withdrawn
hematological toxicity
central nervous system toxicity in experimental mice. Prolonged administration in humans results in reduction in granular leukocytes
Country: Philippines   Year: 1982

Activity Summary

EC50 3 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.2 4.95 6300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 1 group I member 2 EC50 = 6300.0 nM 5.2 Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 8900.0 nM 5.05 Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 25100.0 nM 4.6 Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... 20966043

Literature References

PubMed DOI Target Context # Activities
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 7

Data from ChEMBL 36 via Core Engine