Compound Detail
CHEMBL4212231
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CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)/C=C/c6ccc(O)cc6)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4212231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLRZZFJYDSCIKN-HBVXZJDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
8.17
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.33 | 4.33 | 46500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 46500.0 | nM | 4.33 | 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