Compound Detail
CHEMBL4452688
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COc1ccc(NC(=O)Oc2cc(=O)n(CCCO)c3c2CC(C/C=C(\C)CCC=C(C)C)C(C)(C)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL4452688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXESXYCVCNBBEF-FOKLQQMPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
6.67
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 7100.0 | nM | 5.15 | Growth inhibition of human PANC1 cells in nutrient-deprived medium incubated for... | 30878830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30878830 | 10.1016/j.ejmech.2019.03.013 | PANC-1 | 3 |
Data from ChEMBL 36 via Core Engine