Compound Detail
CHEMBL454261
GUTTIFERONE F Enter ChEMBL ID:
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C=C(C)[C@H](CC=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 | CHEMBL454261 |
| Name | GUTTIFERONE F |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDKLRKZQSOQWJQ-LPEHXNHASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
8.91
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 24960143 |
| ADMET | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against human HL7702 cells by MTT assay | 24960143 |
| RAW264.7 | IC50 | = | 14100.0 | nM | 4.85 | Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN... | 24960143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20681570 | 10.1021/np100156w | Unchecked | 4 |
| 9917299 | 10.1021/np9801514 | Human immunodeficiency virus 1 | 1 |
| 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