Compound Detail
CHEMBL478396
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COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CNC(=O)/C=C/c3ccc(O)cc3)c3c1C(C2)N(C)CC3
Basic Information
| ChEMBL ID | CHEMBL478396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTOCQSSEFWOMSC-DHZHZOJOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
4.51
ALogP
7
HBA
2
HBD
89.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Echovirus E13 CHEMBL613203 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human HeLa Ohio-1 cells | 18590964 |
| Echovirus E13 | IC50 | = | 32000.0 | nM | 4.5 | Antiviral activity against Echovirus 13 in human FL cells | 18590964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18590964 | 10.1016/j.bmc.2008.06.010 | Radical scavenging activity | 6 |
| 18590964 | 10.1016/j.bmc.2008.06.010 | ADMET | 2 |
| 18590964 | 10.1016/j.bmc.2008.06.010 | Unchecked | 2 |
| 18590964 | 10.1016/j.bmc.2008.06.010 | Poliovirus 1 | 1 |
| 18590964 | 10.1016/j.bmc.2008.06.010 | Coxsackievirus B1 | 1 |
| 18590964 | 10.1016/j.bmc.2008.06.010 | Echovirus E13 | 1 |
| 18590964 | 10.1016/j.bmc.2008.06.010 | rhinovirus B14 | 1 |
Data from ChEMBL 36 via Core Engine