Compound Detail
CHEMBL1240669
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COc1ccc(CC(=O)N2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O3)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL1240669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTOHMRRHQNPYPG-JXPJKHTDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
583.8
MW (Da)
6.00
ALogP
8
HBA
0
HBD
91.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.58 | 4.58 | 26170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 15400.0 | nM | 4.81 | Anticancer activity against human MCF7 cells assessed as inhibition of cell grow... | 33940466 |
| MDA-MB-231 | IC50 | = | 26170.0 | nM | 4.58 | Anticancer activity against human MDA-MB-231 cells assessed as inhibition of cel... | 33940466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33940466 | 10.1016/j.ejmech.2021.113491 | Unchecked | 3 |
| 20684858 | 10.1016/j.ejmech.2010.05.012 | MCF7 | 1 |
| 33940466 | 10.1016/j.ejmech.2021.113491 | MCF7 | 1 |
| 33940466 | 10.1016/j.ejmech.2021.113491 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine