Compound Detail
CHEMBL454215
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COc1cc(/C=C/C(=O)NCc2c3c4c(c(OC)c2OC)-c2cc(OC)c(OC)cc2CC4N(C)CC3)ccc1O
Basic Information
| ChEMBL ID | CHEMBL454215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPJFIDKZFXINSA-CSKARUKUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
4.52
ALogP
8
HBA
2
HBD
98.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HeLa Ohio-1 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 | 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 |
| 18590964 | 10.1016/j.bmc.2008.06.010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine