Compound Detail
CHEMBL5265825
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C[C@H]1[C@@H](OC(COC(=O)c2cc[n+]([O-])cc2)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL5265825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATOFEWDWFICVNO-UOCOSTJBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
729.9
MW (Da)
5.71
ALogP
12
HBA
0
HBD
136.3
PSA (Ų)
0.15
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C2G cell line CHEMBL613541 | IC50 | 7.44 | 7.44 | 36.1 | 1 |
| TRAMP-C1A CHEMBL614367 | IC50 | 7.44 | 7.44 | 36.1 | 1 |
| C2D cell line CHEMBL614368 | IC50 | 7.44 | 7.44 | 36.1 | 1 |
| TRAMP-C2H CHEMBL614369 | IC50 | 7.44 | 7.44 | 36.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TRAMP-C1A | IC50 | = | 36.1 | nM | 7.44 | Antiproliferative activity against mouse TRAMP-C1A cells | 31945642 |
| C2D cell line | IC50 | = | 36.1 | nM | 7.44 | Antiproliferative activity against mouse C2D cell line | 31945642 |
| C2G cell line | IC50 | = | 36.1 | nM | 7.44 | Antiproliferative activity against mouse C2G cell line | 31945642 |
| TRAMP-C2H | IC50 | = | 36.1 | nM | 7.44 | Antiproliferative activity against mouse TRAMP-C2H cells | 31945642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31945642 | 10.1016/j.ejmech.2020.112044 | TRAMP-C1A | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | C2D cell line | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | C2G cell line | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | TRAMP-C2H | 1 |
Data from ChEMBL 36 via Core Engine