Compound Detail
CHEMBL156339
MAGNOSALIN Enter ChEMBL ID:
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COc1cc(OC)c([C@@H]2[C@H](C)[C@@H](C)[C@H]2c2cc(OC)c(OC)cc2OC)cc1OC
Basic Information
| ChEMBL ID | CHEMBL156339 |
| Name | MAGNOSALIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCERJEZPIONOJU-LHEXPUQLSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
4.89
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL-2 CHEMBL614917 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 4.73 | 4.73 | 18730.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.71 | 4.71 | 19640.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 4.64 | 4.64 | 23050.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.56 | 4.56 | 27380.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.27 | 4.27 | 53500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.07 | 4.07 | 85400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL-2 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human SK-MEL-2 cells by SRB assay | 22951040 |
| BV-2 | IC50 | = | 18730.0 | nM | 4.73 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 22951040 |
| A549 | IC50 | = | 19640.0 | nM | 4.71 | Cytotoxicity against human A549 cells by SRB assay | 22951040 |
| HCT-15 | IC50 | = | 23050.0 | nM | 4.64 | Cytotoxicity against human HCT15 cells by SRB assay | 22951040 |
| SK-OV-3 | IC50 | = | 27380.0 | nM | 4.56 | Cytotoxicity against human SKOV3 cells by SRB assay | 22951040 |
| Unchecked | IC50 | = | 53500.0 | nM | 4.27 | Tested for the inhibition of nitric oxide syntheses in murine macrophage cell li... | 11844692 |
| Cytochrome P450 3A4 | IC50 | = | 85400.0 | nM | 4.07 | Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... | 15679319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22951040 | 10.1016/j.bmcl.2012.08.016 | BV-2 | 4 |
| 11844692 | 10.1016/s0960-894x(01)00812-5 | Unchecked | 1 |
| 11844692 | 10.1016/s0960-894x(01)00812-5 | L929 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 3A4 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 2D6 | 1 |
| 22951040 | 10.1016/j.bmcl.2012.08.016 | SK-MEL-2 | 1 |
| 22951040 | 10.1016/j.bmcl.2012.08.016 | A549 | 1 |
| 22951040 | 10.1016/j.bmcl.2012.08.016 | HCT-15 | 1 |
| 22951040 | 10.1016/j.bmcl.2012.08.016 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine