Compound Detail
CHEMBL5598022
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COC(=O)CCCn1cc2c3c(c(C)cc(O)c3c1=O)C1=C(C2=O)[C@]23COC(=O)c4c(O)cc(C)c(c42)C(=O)[C@H]1[C@@H]3OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5598022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSJGERWPZSAFIK-DYMXRVJRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
613.6
MW (Da)
2.80
ALogP
12
HBA
2
HBD
175.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell line CHEMBL614724 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell line | IC50 | = | 1600.0 | nM | 5.8 | Immunosuppressive activity in BALB/c mouse B-lymphocytes assessed as inhibition ... | 39033406 |
| T-cell | IC50 | = | 2600.0 | nM | 5.58 | Immunosuppressive activity in BALB/c mouse T-lymphocytes assessed as inhibition ... | 39033406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39033406 | 10.1021/acs.jnatprod.4c00330 | T-cell | 25 |
| 39033406 | 10.1021/acs.jnatprod.4c00330 | B-cell line | 1 |
Data from ChEMBL 36 via Core Engine