Compound Detail
CHEMBL4748240
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COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@@H](CC(C)C)C(=O)OC3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL4748240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZWOGGDOJBCNNX-YTMVLYRLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
5.07
ALogP
9
HBA
3
HBD
141.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1190.0 | nM | 5.92 | Cytotoxicity against human HeLa cells after 24 to 72 hrs by Cell Titer Blue assa... | 32432867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32432867 | 10.1021/acs.jmedchem.0c00222 | HeLa | 1 |
| 32432867 | 10.1021/acs.jmedchem.0c00222 | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine