Compound Detail
CHEMBL5556641
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C/C=C/[C@@H]1Oc2c(-c3ccccc3)cn(O)c(=O)c2[C@@H]2[C@H]1CCC[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL5556641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAWHOLMDNIHGEJ-XOUBBZGBSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
4.61
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 4.84 | 4.84 | 14360.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.7 | 4.7 | 20120.0 | 1 |
| SNB-19 CHEMBL614164 | IC50 | 4.69 | 4.69 | 20280.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.69 | 4.69 | 20270.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.49 | 4.49 | 32720.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.31 | 4.31 | 49130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 14360.0 | nM | 4.84 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 38527379 |
| MDA-MB-231 | IC50 | = | 20120.0 | nM | 4.7 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 38527379 |
| MDA-MB-435 | IC50 | = | 20270.0 | nM | 4.69 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 38527379 |
| SNB-19 | IC50 | = | 20280.0 | nM | 4.69 | Cytotoxicity against human SNB-19 cells assessed as reduction in cell viability ... | 38527379 |
| A549 | IC50 | = | 32720.0 | nM | 4.49 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 38527379 |
| PC-3 | IC50 | = | 49130.0 | nM | 4.31 | 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