Compound Detail
CHEMBL4175014
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CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(OC)cc(OC)cc3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4175014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXTIUOGLXGCFRY-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
6.16
ALogP
8
HBA
0
HBD
71.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.82
IC50 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Quinolone resistance protein NorA CHEMBL5114 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Human coronavirus 229E CHEMBL613837 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 420.0 | nM | 6.38 | Inhibition of SARS-CoV-2 nsp13 helicase-associated activity using 5'- AGT CTT CT... | 35571875 |
| Unchecked | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against HCoV-OC43 infected in HEL 299 cells assessed as reduc... | 35571875 |
| Quinolone resistance protein NorA | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutan... | 30067360 |
| Human coronavirus 229E | EC50 | = | 2900.0 | nM | 5.54 | Antiviral activity against HCoV-229E infected in HEL 299 cells assessed as reduc... | 35571875 |
| SARS-CoV-2 | EC50 | = | 8800.0 | nM | 5.06 | Antiviral activity against SARS-CoV-2 infected in eGFP expressing African green ... | 35571875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30067360 | 10.1021/acs.jmedchem.8b00791 | Staphylococcus aureus | 10 |
| 30067360 | 10.1021/acs.jmedchem.8b00791 | Quinolone resistance protein NorA | 6 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | ADMET | 3 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | Unchecked | 3 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | Replicase polyprotein 1ab | 3 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | Vero C1008 | 2 |
| 30067360 | 10.1021/acs.jmedchem.8b00791 | HepG2 | 1 |
| 30067360 | 10.1021/acs.jmedchem.8b00791 | THP-1 | 1 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | HEL 299 | 1 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | SARS-CoV-2 | 1 |
| 35571875 | 10.1021/acsmedchemlett.2c00123 | Human coronavirus 229E | 1 |
Data from ChEMBL 36 via Core Engine