Compound Detail
CHEMBL3311029
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COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]23)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL3311029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOXXSXDXNWLLQQ-ZXSIQIRYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.57
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
| MONO-MAC-6 CHEMBL2366062 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
| K562 CHEMBL385 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | EC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human THP1 cells after 24 hrs by MTT assay | 25028062 |
| MONO-MAC-6 | EC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human MONO-MAC-6 cells after 24 hrs by MTT assay | 25028062 |
| NON-PROTEIN TARGET | EC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human primary monocytes after 24 hrs by MTT assay | 25028062 |
| K562 | EC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human K562 cells after 24 hrs by MTT assay | 25028062 |
| HeLa | EC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human HeLa cells after 24 hrs by MTT assay | 25028062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25028062 | 10.1016/j.bmc.2014.06.032 | HeLa | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | K562 | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | NON-PROTEIN TARGET | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | MONO-MAC-6 | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine