Compound Detail
CHEMBL472965
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CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
Basic Information
| ChEMBL ID | CHEMBL472965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZSZIUWKHOTPLG-OTYYAQKOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
3.48
ALogP
6
HBA
0
HBD
106.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.62 | 5.62 | 2420.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.28 | 5.28 | 5210.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2420.0 | nM | 5.62 | Cytotoxicity against human Molt4/C8 cells after 72 hrs | 18468733 |
| CCRF-CEM | IC50 | = | 5210.0 | nM | 5.28 | Cytotoxicity against human CEM cells after 72 hrs | 18468733 |
| L1210 | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against mouse L1210 cells after 48 hrs | 18468733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18468733 | 10.1016/j.ejmech.2008.03.015 | ADMET | 3 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | Mus musculus | 3 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | HSC-3 | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | HSC-4 | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | HL-60 | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | NON-PROTEIN TARGET | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | CCRF-CEM | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | L1210 | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | HSC-2 | 1 |
Data from ChEMBL 36 via Core Engine