Compound Detail
CHEMBL65162
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COc1cc2c(cc1OCc1ccccc1)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@@H]1CCCN1C2=O
Basic Information
| ChEMBL ID | CHEMBL65162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOKIQLVXBJYCQF-CUNXSJBXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
4.26
ALogP
8
HBA
1
HBD
131.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LS174T CHEMBL614097 | IC50 | 8.1 | 6.7 | 8.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LS174T | IC50 | = | 8.0 | nM | 8.1 | Parent PDB tested for the cytotoxicity in LS174T cells | 10999476 |
| LS174T | IC50 | = | 5000.0 | nM | 5.3 | Tested for the cytotoxicity in LS174T cells after activation by enzyme nitroredu... | 10999476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10999476 | 10.1016/s0960-894x(00)00404-2 | LS174T | 4 |
Data from ChEMBL 36 via Core Engine