Compound Detail
CHEMBL1243115
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C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2
Basic Information
| ChEMBL ID | CHEMBL1243115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPHFCEHLXFRNMH-PGZQALPFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
3.52
ALogP
7
HBA
2
HBD
96.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.52 | 5.52 | 2990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 120.0 | nM | 6.92 | Anticancer activity against human MCF7 cells assessed as inhibition of cell grow... | 33940466 |
| Unchecked | IC50 | = | 210.0 | nM | 6.68 | Inhibition of actin (unknown origin) polymerization incubated for 20 mins in pre... | 33940466 |
| MDA-MB-231 | IC50 | = | 2990.0 | nM | 5.52 | 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 |
| 33940466 | 10.1016/j.ejmech.2021.113491 | MCF7 | 2 |
| 20684858 | 10.1016/j.ejmech.2010.05.012 | MCF7 | 1 |
| 33940466 | 10.1016/j.ejmech.2021.113491 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine