Compound Detail
CHEMBL5558413
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CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC=C1C
Basic Information
| ChEMBL ID | CHEMBL5558413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COHPLDMKXPRICH-SGROPEQWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
6.26
ALogP
5
HBA
2
HBD
71.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 4.54 | 4.54 | 29180.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.46 | 4.46 | 34880.0 | 1 |
| SNB-19 CHEMBL614164 | IC50 | 4.39 | 4.39 | 40390.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.37 | 4.37 | 43060.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.31 | 4.31 | 48910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 29180.0 | nM | 4.54 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 38527379 |
| MDA-MB-435 | IC50 | = | 34880.0 | nM | 4.46 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 38527379 |
| SNB-19 | IC50 | = | 40390.0 | nM | 4.39 | Cytotoxicity against human SNB-19 cells assessed as reduction in cell viability ... | 38527379 |
| MDA-MB-231 | IC50 | = | 43060.0 | nM | 4.37 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 38527379 |
| A549 | IC50 | = | 48910.0 | nM | 4.31 | Cytotoxicity against human A549 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