Compound Detail
CHEMBL1683552
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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](CN4CC(C)CC(C)C4)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
Basic Information
| ChEMBL ID | CHEMBL1683552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVFOJNUMEBZYQA-IMUPSJILSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
840.1
MW (Da)
6.11
ALogP
12
HBA
0
HBD
112.6
PSA (Ų)
0.29
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SF-295 CHEMBL614908 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.89 | 9.255 | 0.1 | 2 |
| U-251 CHEMBL615022 | IC50 | 8.59 | 8.59 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3108.0 | ng.hr/g | Mus musculus |
| Fu | 0.034 | - | Mus musculus |
| T1/2 | 5.3 | 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 |
|---|---|---|---|---|---|---|---|
| SF-295 | IC50 | = | 0.1 | nM | 10.0 | Antiproliferative activity against human SF295 cells | 21324687 |
| NON-PROTEIN TARGET | IC50 | = | 0.13 | nM | 9.89 | Antiproliferative activity against human MES-SA cells | 21324687 |
| NON-PROTEIN TARGET | IC50 | = | 2.41 | nM | 8.62 | Antiproliferative activity against human doxorubicin-resistant MES-SA/Dx5-Rx1 ce... | 21324687 |
| U-251 | IC50 | = | 2.55 | nM | 8.59 | Antiproliferative activity against human U251 cells | 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 | 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 |
| 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