Compound Detail
CHEMBL4282880
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C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/Cn3cc(COc4ccc([N+](=O)[O-])cc4)nn3)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4282880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXUFVBQJPSKENX-CJRDBDCPSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
3.52
ALogP
9
HBA
0
HBD
121.9
PSA (Ų)
0.16
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| FHC CHEMBL614654 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.46 | 5.46 | 3450.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.9 | 12580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 430.0 | nM | 6.37 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30006167 |
| Bel-7402 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay | 30006167 |
| FHC | IC50 | = | 1020.0 | nM | 5.99 | Cytotoxicity against human FHC cells | 30006167 |
| A549 | IC50 | = | 1350.0 | nM | 5.87 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30006167 |
| U-87 MG | IC50 | = | 1350.0 | nM | 5.87 | Antiproliferative activity against human U87 cells after 72 hrs by MTT assay | 30006167 |
| PANC-1 | IC50 | = | 1540.0 | nM | 5.81 | Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay | 30006167 |
| NIH3T3 | IC50 | = | 3450.0 | nM | 5.46 | Cytotoxicity against mouse 3T3 cells | 30006167 |
| Unchecked | IC50 | = | 12580.0 | nM | 4.9 | Cytotoxicity against human HPDE6c7 cells | 30006167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30006167 | 10.1016/j.ejmech.2018.06.058 | HCT-116 | 46 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | Unchecked | 3 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | Bel-7402 | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | PANC-1 | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | A549 | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | U-87 MG | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | FHC | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine