Compound Detail
CHEMBL376266
METHYL BETULONATE Enter ChEMBL ID:
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C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL376266 |
| Name | METHYL BETULONATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXCPTCZYFSRIGU-DSBZJMBESA-N |
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
468.7
MW (Da)
7.39
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.44 | 4.44 | 36250.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.17 | 4.17 | 68050.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.01 | 4.01 | 98100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 36250.0 | nM | 4.44 | Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs b... | 23973824 |
| NON-PROTEIN TARGET | IC50 | = | 68050.0 | nM | 4.17 | Cytotoxicity against human 518A2 cells assessed as cell viability after 96 hrs b... | 23973824 |
| MCF7 | IC50 | = | 98100.0 | nM | 4.01 | Cytotoxicity against human MCF7 cells assessed as cell viability after 96 hrs by... | 23973824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15270560 | 10.1021/np049938m | K562 | 2 |
| 24694263 | 10.1021/np400947d | NON-PROTEIN TARGET | 2 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | NON-PROTEIN TARGET | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | HepG2 | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Plasmodium falciparum | 1 |
| 24694263 | 10.1021/np400947d | P388 | 1 |
| 24694263 | 10.1021/np400947d | SF-268 | 1 |
| 24694263 | 10.1021/np400947d | MCF7 | 1 |
| 24694263 | 10.1021/np400947d | DU-145 | 1 |
| 24694263 | 10.1021/np400947d | NCI-H460 | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | A549 | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | MCF7 | 1 |
| 17371067 | 10.1021/np060436d | CCRF-CEM | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | 8505C | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | A2780 | 1 |
| 22578785 | 10.1016/j.ejmech.2012.04.023 | No relevant target | 1 |
| 19839605 | 10.1021/np9003245 | ADMET | 1 |
| 19839605 | 10.1021/np9003245 | Semliki Forest virus | 1 |
| 15270560 | 10.1021/np049938m | CCRF-CEM | 1 |
| 15270560 | 10.1021/np049938m | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine