Compound Detail
CHEMBL1329069
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COc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1329069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVFZFKNUNYNNOG-CLVAPQHMSA-N |
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
6.23
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 9 meas. best 5.4
IC50 4 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.4 | 5.0975 | 4000.0 | 4 |
| HEK293 CHEMBL614818 | IC50 | 5.32 | 5.12 | 4763.0 | 3 |
| BJ CHEMBL614358 | EC50 | 5.31 | 5.1733 | 4943.0 | 3 |
| HEK293 CHEMBL614818 | EC50 | 5.28 | 5.28 | 5246.0 | 1 |
| Tegument protein VP16 CHEMBL4218 | IC50 | 5.22 | 5.22 | 5961.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 5.06 | 5.06 | 8660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine