Compound Detail
CHEMBL489760
beta-AMYRIN ACETATE Enter ChEMBL ID:
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL489760 |
| Name | beta-AMYRIN ACETATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMRPOGLIBDXFNK-ZYGITSNFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
468.8
MW (Da)
8.74
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.57 | 4.57 | 26730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 26730.0 | nM | 4.57 | Cytotoxicity against human MCF7 cells by MTT assay | 19447618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23484668 | 10.1021/np300490v | NON-PROTEIN TARGET | 3 |
| 20542692 | 10.1016/j.bmcl.2010.05.061 | Mycobacterium tuberculosis | 2 |
| 19447618 | 10.1016/j.bmcl.2009.04.129 | RAW264.7 | 2 |
| 20153184 | 10.1016/j.bmcl.2010.01.096 | HT-29 | 1 |
| 27020521 | 10.1016/j.bmcl.2016.03.061 | Trichomonas vaginalis | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | PC-3 | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | HL-60 | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | PANC-1 | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | MRC5 | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | DNA topoisomerase 1 | 1 |
| 20153184 | 10.1016/j.bmcl.2010.01.096 | RAW264.7 | 1 |
| 20153184 | 10.1016/j.bmcl.2010.01.096 | A2780 | 1 |
| 18926710 | 10.1016/j.bmc.2008.09.021 | Nitric oxide synthase, inducible | 1 |
| 20153184 | 10.1016/j.bmcl.2010.01.096 | A549 | 1 |
| 20153184 | 10.1016/j.bmcl.2010.01.096 | SK-OV-3 | 1 |
| 20153184 | 10.1016/j.bmcl.2010.01.096 | HL-60 | 1 |
| 19447618 | 10.1016/j.bmcl.2009.04.129 | HeLa | 1 |
| 19447618 | 10.1016/j.bmcl.2009.04.129 | MCF7 | 1 |
| 19447618 | 10.1016/j.bmcl.2009.04.129 | SK-MEL-1 | 1 |
| 12193040 | 10.1021/np0201220 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine