Compound Detail
CHEMBL4129061
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C=C1C[C@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)OC(C=O)C/C(C)=C/[C@@H](C1)O2
Basic Information
| ChEMBL ID | CHEMBL4129061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSRXONXXGPZPDD-ITZMCMSPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.96
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 750.0 | nM | 6.12 | Antiproliferative activity against human PC3 cells after 72 hrs by methylene blu... | 29784275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29784275 | 10.1016/j.bmc.2018.05.026 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine