Compound Detail
CHEMBL4202993
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(/C=C/C(=O)O[C@H]2CC(=O)[C@]3(C)[C@H]4CC[C@]5(C)C(=CC[C@@]6(C(=O)O)CCC(C)(C)C[C@H]65)[C@]4(C)CC[C@H]3C2(C)C)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4202993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKELBULGVDHXJD-QDXUNMMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
646.9
MW (Da)
8.39
ALogP
6
HBA
2
HBD
110.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 15300.0 | nM | 4.82 | Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... | 30350995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30350995 | 10.1021/acs.jnatprod.8b00585 | BV-2 | 2 |
Data from ChEMBL 36 via Core Engine