Compound Detail
CHEMBL4587063
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C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H](OC)CC(=O)[C@](C)(O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4587063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRKXZENOIPHTOL-SGQSMADDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
2.12
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 30830783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30830783 | 10.1021/acs.jnatprod.9b00018 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine