Compound Detail
CHEMBL4203524
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CC1(COC(=O)/C=C/c2ccc(O)cc2)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4203524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXHHEOKYAGGMIT-BTRMIQEFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
8.16
ALogP
5
HBA
2
HBD
100.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 2700.0 | nM | 5.57 | 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