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Compound Detail

CHEMBL121663

DEQUALINIUM CHLORIDE
💊 Approved Drug
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💊 Approved Drug
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121663
Name DEQUALINIUM CHLORIDE
Phase Approved
Structure Type MOL
InChI Key LTNZEXKYNRNOGT-UHFFFAOYSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL333826
Active Moiety CHEMBL333826

Known Names

BAQD 10 BAQD-10 Chlorure de dequalinium Cloruro de decualinio Decamine Dekamin Dequacets Dequadin Dequalinium chloride Dequalinium dichloride Fluomizin GNF-PF-5483 +3 more
9
Targets
39
Activities
4
Assay Types
0
PK Parameters
20
Publications
15
Known Names
1
Indications

Molecular Properties

456.7
MW (Da)
6.17
ALogP
2
HBA
2
HBD
59.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Withdrawn
Chirality Achiral

Flags

Withdrawn Natural Product
USAN Stem -ium

Extended Properties

Molecular Formula C30H40Cl2N4
MW 527.58
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.05

Indications

Vaginosis, Bacterial

Drug Warnings

Withdrawn
General Warning
Low efficacy/skin reactions
Country: Greece   Year: 1984
Withdrawn
dermatological toxicity
Low efficacy/skin reactions
Country: Greece   Year: 1984

Activity Summary

IC50 31 meas. best 11.0
EC50 4 meas. best 7.71
Ki 3 meas. best 6.85
Kd 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 11.0 8.4513 0.0 15
Plasmodium falciparum
CHEMBL364
 EC50 7.71 7.46 19.7 2
Small conductance calcium-activated potassium channel protein 3
CHEMBL3780
 Ki 6.85 6.85 140.0 1
Small conductance calcium-activated potassium channel protein 3
CHEMBL3780
 Kd 6.75 6.75 180.0 1
Small conductance calcium-activated potassium channel
CHEMBL2096673
 Ki 6.66 6.66 221.0 1
Unchecked
CHEMBL612545
 Ki 6.66 6.66 221.0 1
Rattus norvegicus
CHEMBL376
 IC50 6.31 6.175 490.0 6
Plasmodium yoelii
CHEMBL612889
 IC50 6.25 6.25 566.0 1
Small conductance calcium-activated potassium channel
CHEMBL2096673
 IC50 6.19 6.0925 650.0 4
Unchecked
CHEMBL612545
 IC50 6.0 5.885 1000.0 2
Small conductance calcium-activated potassium channel protein 3
CHEMBL3381
 IC50 5.89 5.795 1300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.85 5.84 1418.0 2
Plasmodium berghei
CHEMBL612653
 IC50 5.77 5.77 1710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.01 nM 11.0 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.07 nM 10.15 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.09 nM 10.05 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.1 nM 10.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.1 nM 10.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.14 nM 9.85 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 0.56 nM 9.25 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7.943 nM 8.1 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum EC50 = 19.7 nM 7.71 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 61.4 nM 7.21 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 63.1 nM 7.2 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 79.43 nM 7.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 100.0 nM 7.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 100.0 nM 7.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 125.89 nM 6.9 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 134.0 nM 6.87 HARVARD: Inhibition of blood stage Plasmodium falciparum Dd2 infection 22586124
Small conductance calcium-activated potassium channel protein 3 Ki = 140.0 nM 6.85 Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed ... 18998663
Small conductance calcium-activated potassium channel protein 3 Kd = 180.0 nM 6.75 Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by wh... 18998663
Small conductance calcium-activated potassium channel Ki = 221.0 nM 6.66 Displacement of [125I]apamin from SK channel in Wistar rat cortex 17867663
Unchecked Ki = 221.0 nM 6.66 Inhibition of apamin-sensitive SK channel 18436444

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 14
17576828 10.1128/aac.00430-07 Staphylococcus aureus 3
- 10.1016/0960-894X(95)00073-3 Rattus norvegicus 3
22096101 10.1126/science.1211936 Plasmodium yoelii 3
22421021 10.1016/j.bmcl.2012.02.020 Nucleic Acid 3
8784458 10.1021/jm950838a Rattus norvegicus 2
18774291 10.1016/j.bmcl.2008.08.023 Small conductance calcium-activated potassium channel protein 3 2
18998663 10.1021/jm800809f Small conductance calcium-activated potassium channel protein 3 2
17867663 10.1021/jm070412j Small conductance calcium-activated potassium channel 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
17417631 10.1038/nchembio873 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
8863802 10.1021/jm950884a Rattus norvegicus 2
17417631 10.1038/nchembio873 NON-PROTEIN TARGET 2
10669569 10.1021/jm9902537 Small conductance calcium-activated potassium channel 2
9438015 10.1021/jm970571a Rattus norvegicus 2
7861407 10.1021/jm00004a005 Rattus norvegicus 2
15261276 10.1016/j.bmcl.2004.06.011 Small conductance calcium-activated potassium channel 1
15225721 10.1016/j.bmcl.2004.05.031 Unchecked 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine