Compound Detail
CHEMBL4294165
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C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3ccc([N+](=O)[O-])cc3)nn1)=C\CC[C@@]1(C)O[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4294165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWJVPWYWBPTVLU-UVHRBFQASA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.61
ALogP
8
HBA
0
HBD
112.7
PSA (Ų)
0.18
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| FHC CHEMBL614654 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.76 | 5.76 | 1740.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.03 | 5.03 | 9270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 610.0 | nM | 6.21 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30006167 |
| FHC | IC50 | = | 670.0 | nM | 6.17 | Cytotoxicity against human FHC cells | 30006167 |
| Bel-7402 | IC50 | = | 780.0 | nM | 6.11 | Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay | 30006167 |
| U-87 MG | IC50 | = | 1240.0 | nM | 5.91 | Antiproliferative activity against human U87 cells after 72 hrs by MTT assay | 30006167 |
| PANC-1 | IC50 | = | 1740.0 | nM | 5.76 | Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay | 30006167 |
| NIH3T3 | IC50 | = | 1810.0 | nM | 5.74 | Cytotoxicity against mouse 3T3 cells | 30006167 |
| A549 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30006167 |
| Unchecked | IC50 | = | 9270.0 | nM | 5.03 | Cytotoxicity against human HPDE6c7 cells | 30006167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | HCT-116 | 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