Compound Detail
CHEMBL5198157
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O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cc(-c2ccc(O)c(O)c2)c2cc(O)c(O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL5198157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHZIDIIBBCIIEG-XMMPIXPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.4
MW (Da)
3.59
ALogP
9
HBA
7
HBD
185.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 470.0 | nM | 6.33 | Cytotoxicity against human HeLa cells assessed as inhibition of cell growth and ... | 36126331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36126331 | 10.1021/acs.jnatprod.2c00151 | PC-3 | 1 |
| 36126331 | 10.1021/acs.jnatprod.2c00151 | HeLa | 1 |
| 36126331 | 10.1021/acs.jnatprod.2c00151 | SH-SY5Y | 1 |
| 36126331 | 10.1021/acs.jnatprod.2c00151 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine