Compound Detail
CHEMBL2391423
2-PHLOROECKOL Enter ChEMBL ID:
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Oc1cc(O)cc(Oc2c(Oc3c(O)cc(O)cc3O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
Basic Information
| ChEMBL ID | CHEMBL2391423 |
| Name | 2-PHLOROECKOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYQMJNVMBAQVFD-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
4.81
ALogP
12
HBA
8
HBD
198.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.88
Ki 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| Replicase polyprotein 1ab CHEMBL5118 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protea... | 23647823 |
| Unchecked | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of SARS-CoV-2 3c-like protease | 32810751 |
| Replicase polyprotein 1ab | Ki | = | 24000.0 | nM | 4.62 | Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C... | 23647823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23647823 | 10.1016/j.bmc.2013.04.026 | Replicase polyprotein 1ab | 6 |
| 23647823 | 10.1016/j.bmc.2013.04.026 | Vero | 1 |
| 23647823 | 10.1016/j.bmc.2013.04.026 | Unchecked | 1 |
| 32810751 | 10.1016/j.ejmech.2020.112711 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine