Compound Detail
CHEMBL5202789
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C=C1C(=O)C(O)=C[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5202789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUBVLRJKVTZJLO-DYWRSEPTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
3.36
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell line CHEMBL614724 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell line | IC50 | = | 290.0 | nM | 6.54 | Immunosuppressive activity in BALB/c mouse splenocytes assessed as reduction in ... | 35678710 |
| Unchecked | IC50 | = | 860.0 | nM | 6.07 | Immunosuppressive activity in BALB/c mouse splenocytes assessed as reduction in ... | 35678710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35678710 | 10.1021/acs.jnatprod.2c00204 | ADMET | 2 |
| 35678710 | 10.1021/acs.jnatprod.2c00204 | Unchecked | 1 |
| 35678710 | 10.1021/acs.jnatprod.2c00204 | Splenocyte | 1 |
| 35678710 | 10.1021/acs.jnatprod.2c00204 | B-cell line | 1 |
Data from ChEMBL 36 via Core Engine