Compound Detail
CHEMBL459327
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COc1cc(O)c(C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C2=CCCCC2(C)C)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL459327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJIFQBLTDAHVDV-KQQMVCADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
6.40
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 14000.0 | nM | 4.85 | Toxicity against human dermal fibroblasts | 19036585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19036585 | 10.1016/j.bmcl.2008.11.028 | NON-PROTEIN TARGET | 3 |
| 19036585 | 10.1016/j.bmcl.2008.11.028 | ADMET | 3 |
| 19036585 | 10.1016/j.bmcl.2008.11.028 | Fibroblast | 1 |
| 19036585 | 10.1016/j.bmcl.2008.11.028 | Tyrosinase | 1 |
| 19036585 | 10.1016/j.bmcl.2008.11.028 | B16-F10 | 1 |
Data from ChEMBL 36 via Core Engine