Compound Detail
CHEMBL120991
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CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@@]3(C)CCC(=O)C(C)=C3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL120991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLJJQUURDWJQKX-UIOOFZCWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
5.07
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 80.0 | nM | 7.1 | Inhibitory activity against LPS-stimulated IL-1 beta release from human monocyte... | 9934491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934491 | 10.1016/s0960-894x(98)00671-4 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine