Compound Detail
CHEMBL1683545
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C=C(C)CN1CCO[C@@H](C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@H]9[C@@H](O6)[C@H]6O[C@H](CC[C@@H]6O[C@H]9[C@H]8O7)CC(=O)C[C@@H]3[C@H]2OC)CC5=C)C[C@@H](C)C4=C)C1
Basic Information
| ChEMBL ID | CHEMBL1683545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBFLNPIQVUSWKG-BVBWJHDNSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
810.0
MW (Da)
5.40
ALogP
12
HBA
0
HBD
112.6
PSA (Ų)
0.33
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.6 | 9.205 | 0.2 | 2 |
| SF-295 CHEMBL614908 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| U-251 CHEMBL615022 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1362.0 | ng.hr/g | Mus musculus |
| Fu | 0.024 | - | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.25 | nM | 9.6 | Antiproliferative activity against human MES-SA cells | 21324687 |
| SF-295 | IC50 | = | 0.26 | nM | 9.59 | Antiproliferative activity against human SF295 cells | 21324687 |
| U-251 | IC50 | = | 0.5 | nM | 9.3 | Antiproliferative activity against human U251 cells | 21324687 |
| NON-PROTEIN TARGET | IC50 | = | 1.53 | nM | 8.81 | Antiproliferative activity against human doxorubicin-resistant MES-SA/Dx5-Rx1 ce... | 21324687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21324687 | 10.1016/j.bmcl.2011.01.096 | Mus musculus | 3 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | NON-PROTEIN TARGET | 2 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | U-251 | 2 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | SF-295 | 2 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | MES-SA | 1 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | Brain | 1 |
| 21324687 | 10.1016/j.bmcl.2011.01.096 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine