Compound Detail
CHEMBL5279238
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COC(=O)[C@@]12C(=O)[C@](C)(C(=O)c3cc(OC)c(O)c(O)c3C(C)=O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL5279238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDXLWIZTPFQBAP-DVGLXFSNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
694.8
MW (Da)
4.74
ALogP
12
HBA
2
HBD
187.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | EC50 | 4.64 | 4.64 | 23000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | EC50 | = | 23000.0 | nM | 4.64 | Immunosuppressive activity in BALB/c mouse splenocyte assessed as reduction in C... | 36596229 |
| Splenocyte | EC50 | = | 23000.0 | nM | 4.64 | 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 | Influenza A virus | 1 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | MDCK | 1 |
| 36596229 | 10.1021/acs.jnatprod.2c00766 | ADMET | 1 |
| 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