Compound Detail
CHEMBL368347
(+)-SECOISOLARICIRESINOL 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL368347 |
| Name | (+)-SECOISOLARICIRESINOL |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | PUETUDUXMCLALY-HOTGVXAUSA-N |
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names
1
Indications
Molecular Properties
362.4
MW (Da)
2.12
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Breast Neoplasms
Activity Summary
IC50 10 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| XF498 CHEMBL613533 | IC50 | 4.73 | 4.73 | 18750.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 4.67 | 4.67 | 21470.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.33 | 4.33 | 47300.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.3 | 4.3 | 50120.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 4.06 | 4.06 | 87620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of pig pancreas soluble alpha-amylase using 4-nitrophenyl-alpha-D-mal... | 23583514 |
| XF498 | IC50 | = | 18750.0 | nM | 4.73 | Anticancer activity against human XF498 cells by SRB assay | 21420296 |
| SK-MEL-2 | IC50 | = | 21470.0 | nM | 4.67 | Anticancer activity against human SK-MEL-2 cells by SRB assay | 21420296 |
| Cytochrome P450 3A4 | IC50 | = | 47300.0 | nM | 4.33 | Inhibition of CYP3A4 after 30 mins by fluorometric assay | 21138310 |
| Interstitial collagenase | IC50 | = | 50120.0 | nM | 4.3 | Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by f... | 22658537 |
| BV-2 | IC50 | = | 87620.0 | nM | 4.06 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of lipopolys... | 21420296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24963869 | 10.1021/np4009738 | Unchecked | 11 |
| 35998343 | 10.1021/acs.jnatprod.2c00478 | RAW264.7 | 7 |
| 12762798 | 10.1021/np0205710 | Macrophage | 5 |
| 14518939 | 10.1021/jf034644c | Lactuca sativa | 5 |
| 23583514 | 10.1016/j.bmcl.2013.03.029 | Unchecked | 4 |
| 14518939 | 10.1021/jf034644c | Allium cepa | 4 |
| 29102229 | 10.1016/j.bmcl.2017.10.035 | RAW264.7 | 4 |
| 14518939 | 10.1021/jf034644c | Solanum lycopersicum | 4 |
| 24417583 | 10.1021/np4004905 | Caco-2 | 3 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Interstitial collagenase | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 8568830 | 10.1021/jm950387u | Human immunodeficiency virus type 1 integrase | 2 |
| 24963869 | 10.1021/np4009738 | ADMET | 2 |
| 16038539 | 10.1021/np050001a | NON-PROTEIN TARGET | 1 |
| 18603435 | 10.1016/j.bmc.2008.06.032 | SK-MEL-2 | 1 |
| 18603435 | 10.1016/j.bmc.2008.06.032 | A549 | 1 |
| 16038539 | 10.1021/np050001a | NCI-H187 | 1 |
| 16309309 | 10.1021/np058036y | Xanthine dehydrogenase/oxidase | 1 |
| 16309309 | 10.1021/np058036y | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine