Compound Detail
CHEMBL375038
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O=[N+]([O-])c1cccc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4cccc([N+](=O)[O-])c4)c3)ccn2)c1
Basic Information
| ChEMBL ID | CHEMBL375038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPDBDOCCYYTVIN-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
5.48
ALogP
8
HBA
0
HBD
118.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-SB CHEMBL614542 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| SK-MES-1 CHEMBL614923 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
| WIL2-NS CHEMBL612810 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-SB | IC50 | = | 27000.0 | nM | 4.57 | Antiproliferative activity against human CCRF-SB cells by MTT assay | 17254669 |
| SK-MES-1 | IC50 | = | 30000.0 | nM | 4.52 | Antiproliferative activity against human SKMES1 cells by MTT assay | 17254669 |
| SK-MEL-28 | IC50 | = | 31000.0 | nM | 4.51 | Antiproliferative activity against human SK-MEL-28 cells by MTT assay | 17254669 |
| CCRF-CEM | IC50 | = | 36000.0 | nM | 4.44 | Antiproliferative activity against human CCRF-CEM cells by MTT assay | 17254669 |
| HepG2 | IC50 | = | 41000.0 | nM | 4.39 | Antiproliferative activity against human HepG2 cells by MTT assay | 17254669 |
| WIL2-NS | IC50 | = | 63000.0 | nM | 4.2 | Antiproliferative activity against human WIL-2NS cells by MTT assay | 17254669 |
| MCF7 | IC50 | = | 68000.0 | nM | 4.17 | Antiproliferative activity against human MCF7 cells by MTT assay | 17254669 |
| DU-145 | IC50 | = | 85000.0 | nM | 4.07 | Antiproliferative activity against human DU145 cells by MTT assay | 17254669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17254669 | 10.1016/j.ejmech.2006.11.013 | MT4 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | CCRF-CEM | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | WIL2-NS | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | CCRF-SB | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | NON-PROTEIN TARGET | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | SK-MEL-28 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | MCF7 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | SK-MES-1 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | HepG2 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine