Compound Detail
CHEMBL5431384
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CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC[C@H](O)[C@H](O)CCC3=C[C@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL5431384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIAFDZONZBZQPE-IBOOTRSHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
638.9
MW (Da)
6.83
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human MDAMB-435 cells assessed as reduction in cell viabili... | 38237151 |
| CWR22R | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability m... | 38237151 |
| HCT-116 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 38237151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38237151 | 10.1021/acs.jnatprod.3c00838 | OVCAR-3 | 1 |
| 38237151 | 10.1021/acs.jnatprod.3c00838 | MDA-MB-435 | 1 |
| 38237151 | 10.1021/acs.jnatprod.3c00838 | HCT-116 | 1 |
| 38237151 | 10.1021/acs.jnatprod.3c00838 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine