Compound Detail
CHEMBL3781335
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C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@H]4[C@H]2[C@H]1O)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL3781335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLHWPIKKGZWBKR-CZSSQLKNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
3.71
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells after ... | 26702644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26702644 | 10.1021/acs.jnatprod.5b00789 | RAW264.7 | 2 |
| 28590124 | 10.1021/acs.jnatprod.6b01099 | Unchecked | 2 |
| 28590124 | 10.1021/acs.jnatprod.6b01099 | KB | 1 |
Data from ChEMBL 36 via Core Engine