Compound Detail
CHEMBL5281548
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COC(=O)C1=C(C[C@@H](C)[C@]2(C)C(=O)[C@]3(C)C(C)=C[C@H]4[C@]5(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C(=O)OC)C2=O)O[C@](C)(/C=C/C=C/[C@H](C)O)C1=O
Basic Information
| ChEMBL ID | CHEMBL5281548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZEZPWIIEFMVBH-AWDKRVBASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
778.9
MW (Da)
5.54
ALogP
12
HBA
1
HBD
176.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | EC50 | 4.92 | 4.745 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | EC50 | = | 12000.0 | nM | 4.92 | Immunosuppressive activity in BALB/c mouse splenocytes assessed as reduction in ... | 36596229 |
| Splenocyte | EC50 | = | 27000.0 | nM | 4.57 | Immunosuppressive activity in BALB/c mouse splenocyte assessed as reduction in C... | 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