Compound Detail
CHEMBL5279809
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COC(=O)[C@@]12C(=O)[C@](C)(Cc3c(O)c(C)cc(C(C)=O)c3O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(CO)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL5279809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAOUSFPIPMDHNK-LSVRNYPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
666.8
MW (Da)
5.20
ALogP
10
HBA
3
HBD
164.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | EC50 | = | 50000.0 | nM | 4.3 | Immunosuppressive activity in BALB/c mouse splenocytes assessed as reduction in ... | 36596229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36596229 | 10.1021/acs.jnatprod.2c00766 | Splenocyte | 3 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | Unchecked | 2 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | HCT-116 | 1 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | HT-29 | 1 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | A549 | 1 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | MCF7 | 1 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | HeLa | 1 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | L02 | 1 |
Data from ChEMBL 36 via Core Engine