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Compound Detail

CHEMBL36342

OCTENIDINE HYDROCHLORIDE
🧪 Phase II
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🧪 Phase II
CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36342
Name OCTENIDINE HYDROCHLORIDE
Phase Phase II
Structure Type MOL
InChI Key SMGTYJPMKXNQFY-UHFFFAOYSA-N
Parent Compound CHEMBL1199480
Active Moiety CHEMBL1199480

Known Names

LAS-189962 LAS189962 Octenidine dihydrochloride Octenidine hcl Octenidine hydrochloride Sensidin do WIN 41464-2 WIN-41464-2
3
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
8
Known Names
4
Indications

Molecular Properties

550.9
MW (Da)
9.63
ALogP
4
HBA
0
HBD
34.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 1979

Extended Properties

Molecular Formula C36H64Cl2N4
MW 623.84
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.16

Indications

Candidiasis Eczema Gingivitis Tinea Pedis

Activity Summary

IC50 13 meas. best 6.34
Kd 2 meas. best 6.64
EC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.64 6.475 230.0 2
SK-MEL-2
CHEMBL614917
 IC50 6.34 5.7818 460.0 11
Unchecked
CHEMBL612545
 EC50 5.8 5.8 1600.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.78 5.78 1650.0 1
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 230.0 nM 6.64 Binding affinity to 3'-FAM-labeled to NRAS RNA G-quadruplex 5'-r(UGUGGGAGGGGCGGG... 36961300
SK-MEL-2 IC50 = 460.0 nM 6.34 Cytotoxicity against human SK-MEL-2 cells assessed as inhibition of cell viabili... 36961300
SK-MEL-2 IC50 = 480.0 nM 6.32 Cytotoxicity against human SK-MEL-2 cells assessed as inhibition of cell viabili... 36961300
SK-MEL-2 IC50 = 490.0 nM 6.31 Antiproliferative activity against human SK-MEL-2 cells assessed as cell growth ... 36961300
Unchecked Kd = 490.0 nM 6.31 Binding affinity to 5'-FAM-labeled to NRAS RNA G-quadruplex 5'-r(UGUGGGAGGGGCGGG... 36961300
SK-MEL-2 IC50 = 1080.0 nM 5.97 Antiproliferative activity against human SK-MEL-2 cells assessed as cell growth ... 36961300
SK-MEL-2 IC50 = 1340.0 nM 5.87 Cytotoxicity against human SK-MEL-2 cells expressing NRAS mutant assessed as cel... 36961300
Unchecked EC50 = 1600.0 nM 5.8 Binding affinity to NRAS RNA G-quadruplex 5'-r(UGUGGGAGGGGCGGGUCUGGG)-3' (unknow... 36961300
SARS-CoV-2 IC50 = 1650.0 nM 5.78 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SK-MEL-2 IC50 = 2050.0 nM 5.69 Antiproliferative activity against human SK-MEL-2 cells assessed as cell growth ... 36961300
SK-MEL-2 IC50 = 2110.0 nM 5.68 Cytotoxicity against human SK-MEL-2 cells assessed as inhibition of cell viabili... 36961300
SK-MEL-2 IC50 = 2100.0 nM 5.68 Cytotoxicity against human SK-MEL-2 cells assessed as inhibition of cell viabili... 36961300
SK-MEL-2 IC50 = 2340.0 nM 5.63 Cytotoxicity against human SK-MEL-2 cells assessed as cell growth inhibition inc... 36961300
Unchecked IC50 = 2400.0 nM 5.62 Disruption of DHX36/NRAS RNA G-quadruplex 5'-r(UGUGGGAGGGGCGGGUCUGGG)-3' (unknow... 36961300
SK-MEL-2 IC50 = 6300.0 nM 5.2 Cytotoxicity against human SK-MEL-2 cells expressing Tet-on NRAS Q61R assessed a... 36961300
SK-MEL-2 IC50 = 12400.0 nM 4.91 Cytotoxicity against human SK-MEL-2 cells expressing Tet-on NRAS Q61R assessed a... 36961300

Literature References

PubMed DOI Target Context # Activities
36961300 10.1021/acs.jmedchem.3c00094 SK-MEL-2 26
6492075 10.1021/jm00377a014 Streptococcus mutans 19
36961300 10.1021/acs.jmedchem.3c00094 Unchecked 18
17383187 10.1016/j.bmc.2007.03.018 Phospholipase B 12
6492075 10.1021/jm00377a014 Escherichia coli 3
6492075 10.1021/jm00377a014 Actinomyces viscosus 3
34223166 10.1039/d1md00091h Pseudomonas aeruginosa 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
36961300 10.1021/acs.jmedchem.3c00094 RNA 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 2
29175675 10.1016/j.ejmech.2017.11.029 Trichomonas vaginalis 2
17383187 10.1016/j.bmc.2007.03.018 ADMET 2
36961300 10.1021/acs.jmedchem.3c00094 ADMET 2
17383187 10.1016/j.bmc.2007.03.018 Candida albicans 1
6492075 10.1021/jm00377a014 Actinomyces naeslundii 1
- 10.21203/rs.3.rs-23951/v1 Caco-2 1
6492075 10.1021/jm00377a014 Unchecked 1
6492075 10.1021/jm00377a014 Pseudomonas aeruginosa 1
6492075 10.1021/jm00377a014 Proteus mirabilis 1
6492075 10.1021/jm00377a014 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine