Compound Detail
CHEMBL436743
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CNc1ccc(C(=O)Oc2cc(O/N=[N+](/[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL436743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZJYJYAXGBNEMK-RELWKKBWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
2.50
ALogP
10
HBA
1
HBD
175.5
PSA (Ų)
0.17
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human HL60 cell line | 16821795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821795 | 10.1021/jm060022h | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine