Compound Detail
CHEMBL471070
15-METHOXYLATRUNCULIN B Enter ChEMBL ID:
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CO[C@]1([C@@H]2CSC(=O)N2)C[C@H]2C[C@@H](CC[C@H](C)/C=C\CC/C(C)=C\C(=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL471070 |
| Name | 15-METHOXYLATRUNCULIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFJACOUEVLILBV-TVVJMEDVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
409.6
MW (Da)
3.96
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 4.53 | 4.53 | 29700.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 29700.0 | nM | 4.53 | Cytotoxicity against human MDA-MB-435 cells 48 hrs by SRB assay | 18942825 |
| HCT-116 | IC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against human HCT116 cells after 3 days by trypan blue assay | 18942825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18942825 | 10.1021/jm8008585 | MDA-MB-435 | 2 |
| 15217296 | 10.1021/np0340753 | A10 | 1 |
| 18942825 | 10.1021/jm8008585 | HCT-116 | 1 |
| 18942825 | 10.1021/jm8008585 | A10 | 1 |
| 16499319 | 10.1021/np050372r | Unchecked | 1 |
| 16499319 | 10.1021/np050372r | NON-PROTEIN TARGET | 1 |
| 16499319 | 10.1021/np050372r | Candida albicans | 1 |
| 16499319 | 10.1021/np050372r | Saccharomyces cerevisiae | 1 |
| 19800245 | 10.1016/j.bmc.2009.09.012 | Saccharomyces cerevisiae | 1 |
| 19800245 | 10.1016/j.bmc.2009.09.012 | Candida albicans | 1 |
| 19800245 | 10.1016/j.bmc.2009.09.012 | Aspergillus flavus | 1 |
| 20684858 | 10.1016/j.ejmech.2010.05.012 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine