Compound Detail
CHEMBL415087
CLOPERASTINE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL415087 |
| Name | CLOPERASTINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | FLNXBVJLPJNOSI-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
20
Publications
4
Known Names
1
Indications
Molecular Properties
329.9
MW (Da)
4.93
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Racemic |
Indications
Cough
ATC Classification
R05DB21
cloperastine
Level 1: RESPIRATORY SYSTEM
Level 2: COUGH AND COLD PREPARATIONS
Activity Summary
IC50 8 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.31 | 5.31 | 4910.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.27 | 5.27 | 5370.3 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.02 | 5.02 | 9460.0 | 1 |
| Solute carrier family 22 member 1 CHEMBL5685 | IC50 | 4.83 | 4.83 | 14890.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.36 | 4.2 | 43350.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 223.3 | - | Chlorocebus sabaeus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 870.0 | nM | 6.06 | DNDI: Malaria in Vitro, 72 hour | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 4910.0 | nM | 5.31 | DNDI: HAT in Vitro, 72 hour | - |
| SARS-CoV-2 | IC50 | = | 5370.32 | nM | 5.27 | IC50 for antiviral activity against SARS-CoV-2 in the Vero E6 cell line at 48 h ... | 32353859 |
| Trypanosoma cruzi | IC50 | = | 9460.0 | nM | 5.02 | DNDI: Chagas in Vitro, 96 hour | - |
| Solute carrier family 22 member 1 | IC50 | = | 14890.0 | nM | 4.83 | Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptak... | 28230985 |
| NON-PROTEIN TARGET | IC50 | = | 43350.0 | nM | 4.36 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
| NON-PROTEIN TARGET | IC50 | = | 90940.0 | nM | 4.04 | DNDI: Cytotoxicity in Vitro, 96 hour, in mouse macrophages (infected-amastigotes... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 4 |
| 32353859 | 10.1038/s41586-020-2286-9 | SARS-CoV-2 | 3 |
| 32353859 | 10.1038/s41586-020-2286-9 | Vero C1008 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Thromboxane A2 receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Prostaglandin G/H synthase 1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-1A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M1 | 2 |
| - | 10.6019/CHEMBL3392926 | Leishmania donovani | 2 |
| - | 10.6019/CHEMBL3392926 | NON-PROTEIN TARGET | 2 |
| 28230985 | 10.1021/acs.jmedchem.6b01317 | Solute carrier family 22 member 1 | 1 |
| 32353859 | 10.1038/s41586-020-2286-9 | ADMET | 1 |
| 18027916 | 10.1021/jm070524a | Sphingomyelin phosphodiesterase | 1 |
| - | 10.6019/CHEMBL3392926 | Plasmodium falciparum | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | D(1A) dopamine receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent dopamine transporter | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Acetylcholinesterase | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine