Compound Detail
CHEMBL4514117
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C=C1[C@@H](OC(C)=O)C[C@@H](O)[C@]2(C)CCC3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4514117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLPORGYBFRWYDX-ATIFRJIPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.44
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell CHEMBL614309 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | IC50 | = | 13800.0 | nM | 4.86 | Immunosuppressant activity in human T lymphocytes assessed as inhibition of anti... | 31181920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36351173 | 10.1021/acs.jnatprod.2c00471 | Unchecked | 2 |
| 31181920 | 10.1021/acs.jnatprod.8b00791 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine