Compound Detail
CHEMBL211413
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COC(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
Basic Information
| ChEMBL ID | CHEMBL211413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUWQXQXCPDFPCD-QGOAFFKASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
370.3
MW (Da)
1.06
ALogP
9
HBA
0
HBD
166.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.64 | 5.55 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 2300.0 | nM | 5.64 | Antileukemic activity in human HL60 cells assessed as nitric oxide release | 18178089 |
| HL-60 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human HL60 cell line | 16821795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821795 | 10.1021/jm060022h | Panel NCI-51 (51 carcinoma cell lines) | 3 |
| 16821795 | 10.1021/jm060022h | HL-60 | 2 |
| 16821795 | 10.1021/jm060022h | CAKI-1 | 1 |
| 16821795 | 10.1021/jm060022h | TK-10 | 1 |
| 16821795 | 10.1021/jm060022h | 786-0 | 1 |
| 18178089 | 10.1016/j.bmcl.2007.12.044 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine