Compound Detail
CHEMBL3108943
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CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCC2)CO1
Basic Information
| ChEMBL ID | CHEMBL3108943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLHGIJRQPRTNMH-XSPZFIGHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.25
ALogP
7
HBA
1
HBD
98.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against human JeKo1 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| PC-3 | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human PC3 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24325474 | 10.1021/jm401370h | PC-3 | 1 |
| 24325474 | 10.1021/jm401370h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine