Compound Detail
CHEMBL5439385
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CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL5439385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYMLXUQIZWMDND-NBSYKXGHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
5.54
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell line CHEMBL614724 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell line | IC50 | = | 8600.0 | nM | 5.07 | Immunosuppressive activity in C57BL/6J mouse B-lymphocyte assessed as inhibition... | 37676247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37676247 | 10.1021/acs.jnatprod.3c00089 | A549 | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | HL-60 | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | HepG2 | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | SU-DHL-2 | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | Unchecked | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | B-cell line | 1 |
Data from ChEMBL 36 via Core Engine