Compound Detail
CHEMBL563410
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]21COS(=O)(=O)O1
Basic Information
| ChEMBL ID | CHEMBL563410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTIXQASCGSHAFS-XESGGTJHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
0.77
ALogP
9
HBA
0
HBD
116.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.86 | 4.86 | 13930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 13930.0 | nM | 4.86 | Cytotoxicity against human PC3 cells by SRB assay | 19637874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19637874 | 10.1021/jm900342g | PC-3 | 1 |
| 19637874 | 10.1021/jm900342g | MDA-MB-468 | 1 |
| 19637874 | 10.1021/jm900342g | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine