Compound Detail
CHEMBL403114
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O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
Basic Information
| ChEMBL ID | CHEMBL403114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQAGNPSLWQXZSZ-MOHJPFBDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
2.40
ALogP
11
HBA
0
HBD
209.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 7400.0 | nM | 5.13 | Antileukemic activity in human HL60 cells assessed as nitric oxide release | 18178089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18178089 | 10.1016/j.bmcl.2007.12.044 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine