Compound Detail
CHEMBL458504
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CCOC(=O)N1CC(C)N(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
Basic Information
| ChEMBL ID | CHEMBL458504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMFCSIRWESGTCM-PGMHBOJBSA-N |
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
2.23
ALogP
9
HBA
0
HBD
166.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.42 | 5.27 | 3800.0 | 2 |
| OVCAR-3 CHEMBL614213 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4333 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human U937 cells after 72 hrs by MTT assay | 18930407 |
| NON-PROTEIN TARGET | IC50 | = | 3800.0 | nM | 5.42 | Antiproliferative activity against human HCT 116 cells after 72 hrs by MTT assay | 18930407 |
| HL-60 | IC50 | = | 3800.0 | nM | 5.42 | Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay | 18930407 |
| OVCAR-3 | IC50 | = | 5100.0 | nM | 5.29 | Antiproliferative activity against human OVCAR-3 cells after 72 hrs by MTT assay | 18930407 |
| PC-3 | IC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against human PC-3 cells after 72 hrs by MTT assay | 18930407 |
| NON-PROTEIN TARGET | IC50 | = | 7500.0 | nM | 5.12 | Antiproliferative activity against human H441 cells after 72 hrs by MTT assay | 18930407 |
| HCT-15 | IC50 | = | 7900.0 | nM | 5.1 | Antiproliferative activity against human HCT-15 cells after 72 hrs by MTT assay | 18930407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18930407 | 10.1016/j.bmc.2008.09.063 | NON-PROTEIN TARGET | 2 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | No relevant target | 2 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | Glutathione S-transferase P | 2 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | Glutathione S-transferase A1 | 2 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | Glutathione S-transferase Mu 1 | 2 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | U-937 | 1 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | A549 | 1 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | HCT-15 | 1 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | OVCAR-3 | 1 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | PC-3 | 1 |
| 18930407 | 10.1016/j.bmc.2008.09.063 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine