Compound Detail
CHEMBL570628
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CCOC(=O)[C@H](CC(C)C)NC(=O)/C=C\C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
Basic Information
| ChEMBL ID | CHEMBL570628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUDGUBGIHMEFND-IPBHJUQPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
604.6
MW (Da)
4.03
ALogP
9
HBA
1
HBD
179.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human CEM cells | 19819135 |
| NON-PROTEIN TARGET | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human Molt4/C8 cells | 19819135 |
| L1210 | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against mouse L1210 cells | 19819135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19819135 | 10.1016/j.bmcl.2009.09.069 | DNA topoisomerase 2-alpha | 4 |
| 19819135 | 10.1016/j.bmcl.2009.09.069 | L1210 | 1 |
| 19819135 | 10.1016/j.bmcl.2009.09.069 | NON-PROTEIN TARGET | 1 |
| 19819135 | 10.1016/j.bmcl.2009.09.069 | CCRF-CEM | 1 |
| 19819135 | 10.1016/j.bmcl.2009.09.069 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine