Compound Detail
CHEMBL5558944
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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[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL5558944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGGATDTWBDHHON-MQLHQOIPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
5.45
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.21 | 5.21 | 6150.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.07 | 5.07 | 8490.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.98 | 4.98 | 10450.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.96 | 4.96 | 11050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 6150.0 | nM | 5.21 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 38527379 |
| PC-3 | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... | 38527379 |
| MDA-MB-231 | IC50 | = | 8490.0 | nM | 5.07 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 38527379 |
| HCT-116 | IC50 | = | 10450.0 | nM | 4.98 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 38527379 |
| A549 | IC50 | = | 11050.0 | nM | 4.96 | 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