Compound Detail
CHEMBL1683554
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C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@@H](CN4CCOCC4)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
Basic Information
| ChEMBL ID | CHEMBL1683554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKFBAHSSDFZFRS-LINFNXQUSA-N |
4
Targets
7
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
814.0
MW (Da)
4.47
ALogP
13
HBA
0
HBD
121.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.8 | 9.26 | 0.2 | 4 |
| HCT-15 CHEMBL612263 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| U-251 CHEMBL615022 | IC50 | 8.71 | 8.71 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1351.0 | ng.hr/g | Mus musculus |
| AUC | 1094.0 | ng.hr.mL-1 | Mus musculus |
| CL | 11.33 | mL.min-1.kg-1 | Mus musculus |
| F | 14.9 | % | Mus musculus |
| Fu | 0.113 | - | Mus musculus |
| T1/2 | 0.9 | hr | Mus musculus |
| T1/2 | 0.9 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.08333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.16 | nM | 9.8 | Antiproliferative activity against human MES-SA cells | 21324687 |
| NON-PROTEIN TARGET | IC50 | = | 0.16 | nM | 9.8 | Cytotoxicity against human MES-SA cells | 21324692 |
| HCT-15 | IC50 | = | 0.2 | nM | 9.7 | Cytotoxicity against human HCT15 cells | 21324692 |
| DLD-1 | IC50 | = | 0.23 | nM | 9.64 | Cytotoxicity against human DLD1 cells | 21324692 |
| NON-PROTEIN TARGET | IC50 | = | 1.91 | nM | 8.72 | Antiproliferative activity against human doxorubicin-resistant MES-SA/Dx5-Rx1 ce... | 21324687 |
| NON-PROTEIN TARGET | IC50 | = | 1.91 | nM | 8.72 | Cytotoxicity against human MES-SA/Dx5-Rx1 cells | 21324692 |
| U-251 | IC50 | = | 1.97 | nM | 8.71 | Antiproliferative activity against human U251 cells | 21324687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21324692 | 10.1016/j.bmcl.2011.01.097 | Mus musculus | 6 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | Mus musculus | 3 |
| 21324692 | 10.1016/j.bmcl.2011.01.097 | NON-PROTEIN TARGET | 3 |
| 21324692 | 10.1016/j.bmcl.2011.01.097 | DLD-1 | 3 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | NON-PROTEIN TARGET | 2 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | ADMET | 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 | Brain | 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 | MES-SA | 1 |
Data from ChEMBL 36 via Core Engine