Compound Detail
CHEMBL1683553
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C=C(C)CN(CC)C[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@H]8[C@@H](O5)[C@H]5O[C@H](CC[C@@H]5O[C@H]8[C@H]7O6)CC(=O)C[C@@H]2[C@H]1OC)CC4=C)C[C@@H](C)C3=C)OC
Basic Information
| ChEMBL ID | CHEMBL1683553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWMUJOHRKAXMSA-ORSWDEBFSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
826.1
MW (Da)
6.03
ALogP
12
HBA
0
HBD
112.6
PSA (Ų)
0.25
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.64 | 9.1 | 0.2 | 4 |
| HCT-15 CHEMBL612263 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| U-251 CHEMBL615022 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.23 | nM | 9.64 | Antiproliferative activity against human MES-SA cells | 21324687 |
| NON-PROTEIN TARGET | IC50 | = | 0.23 | nM | 9.64 | Cytotoxicity against human MES-SA cells | 21324692 |
| HCT-15 | IC50 | = | 0.34 | nM | 9.47 | Cytotoxicity against human HCT15 cells | 21324692 |
| DLD-1 | IC50 | = | 0.51 | nM | 9.29 | Cytotoxicity against human DLD1 cells | 21324692 |
| NON-PROTEIN TARGET | IC50 | = | 2.73 | nM | 8.56 | Antiproliferative activity against human doxorubicin-resistant MES-SA/Dx5-Rx1 ce... | 21324687 |
| NON-PROTEIN TARGET | IC50 | = | 2.73 | nM | 8.56 | Cytotoxicity against human MES-SA/Dx5-Rx1 cells | 21324692 |
| U-251 | IC50 | = | 3.74 | nM | 8.43 | Antiproliferative activity against human U251 cells | 21324687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21324687 | 10.1016/j.bmcl.2011.01.096 | NON-PROTEIN TARGET | 2 |
| 21324692 | 10.1016/j.bmcl.2011.01.097 | NON-PROTEIN TARGET | 2 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | MES-SA | 1 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | U-251 | 1 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | SF-295 | 1 |
| 21324692 | 10.1016/j.bmcl.2011.01.097 | HCT-15 | 1 |
| 21324692 | 10.1016/j.bmcl.2011.01.097 | DLD-1 | 1 |
| 21324692 | 10.1016/j.bmcl.2011.01.097 | MES-SA | 1 |
Data from ChEMBL 36 via Core Engine