Compound Detail
CHEMBL5558158
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C/C=C/[C@@H]1Oc2c(-c3ccccc3)c[nH]c(=O)c2[C@@H]2[C@H]1CCC[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL5558158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBTREMSWPKVXFU-XOUBBZGBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
4.90
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SNB-19 CHEMBL614164 | IC50 | 4.87 | 4.87 | 13360.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.78 | 4.78 | 16770.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.53 | 4.53 | 29460.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.44 | 4.44 | 36140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SNB-19 | IC50 | = | 13360.0 | nM | 4.87 | Cytotoxicity against human SNB-19 cells assessed as reduction in cell viability ... | 38527379 |
| HCT-116 | IC50 | = | 16770.0 | nM | 4.78 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 38527379 |
| MDA-MB-435 | IC50 | = | 29460.0 | nM | 4.53 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 38527379 |
| PC-3 | IC50 | = | 36140.0 | nM | 4.44 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... | 38527379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38527379 | 10.1016/j.ejmech.2024.116314 | A549 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | MDA-MB-231 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | MDA-MB-435 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | SNB-19 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | HCT-116 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine