Compound Detail
CHEMBL1641980
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C=C(OC)C(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)C1CC3
Basic Information
| ChEMBL ID | CHEMBL1641980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWTRQFFPEZDJDK-CRTRYLMQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.7
MW (Da)
7.31
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 1500.0 | nM | 5.82 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 21028898 |
| NON-PROTEIN TARGET | IC50 | = | 16200.0 | nM | 4.79 | Antiinflammatory activity in human PMNC cells assessed as inhibition of fMLP-ind... | 21028898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21028898 | 10.1021/np1002143 | BV-2 | 2 |
| 21028898 | 10.1021/np1002143 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine