Compound Detail
CHEMBL3314598
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C=C(C)C(C[C@@H](O)C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
Basic Information
| ChEMBL ID | CHEMBL3314598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIAUICLIYKIHDM-HQWNKIRLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
7.89
ALogP
7
HBA
4
HBD
132.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 19100.0 | nM | 4.72 | Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN... | 24960143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24960143 | 10.1021/np5003498 | HepG2 | 1 |
| 24960143 | 10.1021/np5003498 | MCF7 | 1 |
| 24960143 | 10.1021/np5003498 | MDA-MB-231 | 1 |
| 24960143 | 10.1021/np5003498 | ADMET | 1 |
| 24960143 | 10.1021/np5003498 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine