Compound Detail
CHEMBL1927603
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COc1cc(-n2nncc2-c2ccc(OC)c([N+](=O)[O-])c2[N+](=O)[O-])cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1927603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMKAMPWRSOOTQC-UHFFFAOYSA-N |
6
Targets
6
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 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.5 | 4.5 | 31500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human NCI-H460 cells by alamar blue assay | 22137934 |
| Unchecked | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of angiogenesis in endothelial cells assessed as inhibition of tube f... | 22137934 |
| MCF7 | IC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human MCF7 cells by alamar blue assay | 22137934 |
| HT-29 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HT-29 cells by alamar blue assay | 22137934 |
| CCRF-CEM | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human CEM cells by alamar blue assay | 22137934 |
| ADMET | IC50 | = | 31500.0 | nM | 4.5 | Cytotoxicity against human fibroblast 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