Compound Detail
CHEMBL2003538
CETYLPYRIDINIUM CHLORIDE 🧪 Phase III
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🧪 Phase III
Basic Information
| ChEMBL ID | CHEMBL2003538 |
| Name | CETYLPYRIDINIUM CHLORIDE |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | NFCRBQADEGXVDL-UHFFFAOYSA-M |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL305906 |
| Active Moiety | CHEMBL305906 |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
18
Known Names
5
Indications
Molecular Properties
304.5
MW (Da)
6.46
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Onychomycosis Periodontal Diseases Severe Acute Respiratory Syndrome Gingivitis Sarcopenia
Activity Summary
IC50 7 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 5.38 | 5.215 | 4200.0 | 2 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.11 | 4.91 | 7790.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | IC50 | = | 620.0 | nM | 6.21 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| GroEL/GroES | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... | 30852084 |
| HSP60/HSP10 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... | 30852084 |
| Unchecked | IC50 | = | 7790.0 | nM | 5.11 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
| GroEL/GroES | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... | 30852084 |
| Unchecked | IC50 | = | 19361.0 | nM | 4.71 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Unchecked | 5 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | GroEL/GroES | 4 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 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 |
| - | 10.21203/rs.3.rs-23951/v1 | Caco-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | ADMET | 1 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Thiosulfate sulfurtransferase | 1 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | HSP60/HSP10 | 1 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | Chaperonin GroEL | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine