Compound Detail
CHEMBL2089140
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CCOCCO[C@@H]1OCc2c(cc3n(c2=O)Cc2cc4c([N+](=O)[O-])cccc4nc2-3)[C@@]1(O)CC
Basic Information
| ChEMBL ID | CHEMBL2089140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWLXYWZAIQVIMV-RPWUZVMVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
2.84
ALogP
9
HBA
1
HBD
126.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.25 | 7.25 | 56.9 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.25 | 5.25 | 5690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 56.9 | nM | 7.25 | Antiproliferative activity against human HCT116 cells after 3 days by MTT assay | 23084702 |
| MDA-MB-435 | IC50 | = | 1080.0 | nM | 5.97 | Antiproliferative activity against human MDA-MB-435 cells after 3 days by MTT as... | 23084702 |
| A549 | IC50 | = | 5690.0 | nM | 5.25 | Antiproliferative activity against human A549 cells after 3 days by MTT assay | 23084702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23084702 | 10.1016/j.ejmech.2012.07.050 | A549 | 1 |
| 23084702 | 10.1016/j.ejmech.2012.07.050 | HCT-116 | 1 |
| 23084702 | 10.1016/j.ejmech.2012.07.050 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine