Compound Detail
CHEMBL201820
BENZYL MASLINATE Enter ChEMBL ID:
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CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL201820 |
| Name | BENZYL MASLINATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCQDNEMHUASJMM-IOSPBWAASA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
562.8
MW (Da)
7.86
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.82 | 4.82 | 15290.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.77 | 4.77 | 17000.0 | 2 |
| B16-F10 CHEMBL612656 | IC50 | 4.72 | 4.72 | 19000.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.44 | 4.44 | 36200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 15290.0 | nM | 4.82 | Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... | 27128174 |
| HT-29 | IC50 | = | 15300.0 | nM | 4.82 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... | 36542806 |
| HepG2 | IC50 | = | 17020.0 | nM | 4.77 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... | 27128174 |
| HepG2 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 36542806 |
| B16-F10 | IC50 | = | 19000.0 | nM | 4.72 | Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay | 24480359 |
| B16-F10 | IC50 | = | 19000.0 | nM | 4.72 | Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability... | 36542806 |
| NON-PROTEIN TARGET | IC50 | = | 36200.0 | nM | 4.44 | Cytotoxicity against mouse B16F10 cells assessed as growth inhibition after 72 h... | 27128174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24480359 | 10.1016/j.ejmech.2013.12.049 | B16-F10 | 11 |
| 22019227 | 10.1016/j.ejmech.2011.10.011 | B16-F10 | 7 |
| 27128174 | 10.1016/j.ejmech.2016.04.016 | HT-29 | 2 |
| 27128174 | 10.1016/j.ejmech.2016.04.016 | HepG2 | 2 |
| 16246555 | 10.1016/j.bmcl.2005.10.014 | Glycogen phosphorylase, muscle form | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Acetylcholinesterase | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Cholinesterase | 1 |
| 27128174 | 10.1016/j.ejmech.2016.04.016 | NON-PROTEIN TARGET | 1 |
| 27128174 | 10.1016/j.ejmech.2016.04.016 | B16-F10 | 1 |
| 36542806 | 10.1021/acs.jnatprod.2c00880 | B16-F10 | 1 |
| 36542806 | 10.1021/acs.jnatprod.2c00880 | HT-29 | 1 |
| 36542806 | 10.1021/acs.jnatprod.2c00880 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine