Compound Detail
CHEMBL1927608
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COc1cc(-n2cc(-c3ccc(OC)c([N+](=O)[O-])c3[N+](=O)[O-])nn2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1927608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUQKZXPLEQDWAW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
2.79
ALogP
11
HBA
0
HBD
153.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 18200.0 | nM | 4.74 | Cytotoxicity against human NCI-H460 cells by alamar blue assay | 22137934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22137934 | 10.1016/j.bmc.2011.11.010 | MCF7 | 1 |
| 22137934 | 10.1016/j.bmc.2011.11.010 | NCI-H460 | 1 |
| 22137934 | 10.1016/j.bmc.2011.11.010 | HT-29 | 1 |
| 22137934 | 10.1016/j.bmc.2011.11.010 | CCRF-CEM | 1 |
| 22137934 | 10.1016/j.bmc.2011.11.010 | ADMET | 1 |
| 22137934 | 10.1016/j.bmc.2011.11.010 | Unchecked | 1 |
| 22137934 | 10.1016/j.bmc.2011.11.010 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine