Compound Detail
CHEMBL5431842
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C[C@@H]1CCC2[C@@H](C)[C@@H](OCCN(CCO[C@H]3O[C@@H]4O[C@@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64OO5)C(=O)CCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
Basic Information
| ChEMBL ID | CHEMBL5431842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCBADMSWZNSBJJ-KFQOTJGUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
993.2
MW (Da)
5.95
ALogP
16
HBA
2
HBD
208.2
PSA (Ų)
0.12
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RS4-11 CHEMBL2366159 | IC50 | 6.62 | 6.62 | 242.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RS4-11 | IC50 | = | 242.7 | nM | 6.62 | Antiproliferative activity against human RS4-11 cells assessed as cell growth in... | 37552639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37552639 | 10.1021/acs.jmedchem.3c00824 | RS4-11 | 1 |
| 37552639 | 10.1021/acs.jmedchem.3c00824 | RPMI-8226 | 1 |
| 37552639 | 10.1021/acs.jmedchem.3c00824 | U-266 | 1 |
Data from ChEMBL 36 via Core Engine