Compound Detail
CHEMBL4579034
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O=C(CCC(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4579034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJCWQLKQEJGWCU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
610.6
MW (Da)
5.35
ALogP
10
HBA
2
HBD
197.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WI-38 CHEMBL614391 | IC50 | 6.69 | 6.69 | 203.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WI-38 | IC50 | = | 203.0 | nM | 6.69 | Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat... | 30826510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30826510 | 10.1016/j.ejmech.2019.02.051 | WI-38 | 2 |
Data from ChEMBL 36 via Core Engine